3D structure for tert-butyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate (DB08469)

18690028
  -OEChem-10051721213D

44 46  0     0  0  0  0  0  0999 V2000
    4.4355    2.2243    0.4035 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2428    0.4339   -0.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   -2.2330   -0.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709   -0.0607    1.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843   -0.9573    0.2043 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944   -0.0700    0.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426   -1.6814   -0.4533 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -1.5614   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744   -0.7817   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   -1.3500    1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599   -1.1360   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -1.6926    1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038   -1.2173   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -0.1832    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3979    1.2475   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5059    0.3654    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8237    1.8397   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208    2.3561    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   -0.4041   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932    0.5790    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0298    0.2910   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8532    1.4362    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1147    2.5557    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352   -2.6309   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519    0.2969   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -0.9961   -2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352   -1.9666    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -0.3039    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095   -0.5297   -1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -2.1873   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253   -2.7616    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042   -1.4733    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4742    0.8756    0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3843    0.1076    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5837   -0.5766   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7077    2.4782   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0128    2.4343   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474    1.0453   -2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7699    3.1568    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514    2.7974    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636    2.0409    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -0.6870   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9324    1.4388   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    3.5523    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 19  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08469

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/METBQPRXNZHZMB-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)C1=NC(=NO1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3O3S/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)14-17-13(18-22-14)12-5-4-10-23-12/h4-5,10-11H,6-9H2,1-3H3

> <INCHI_KEY>
METBQPRXNZHZMB-UHFFFAOYSA-N

> <FORMULA>
C16H21N3O3S

> <MOLECULAR_WEIGHT>
335.421

> <EXACT_MASS>
335.130362243

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.286968831791584e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
36.664934147545324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl 4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.256396291666667

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0286442921931314

> <JCHEM_POLAR_SURFACE_AREA>
68.46000000000001

> <JCHEM_REFRACTIVITY>
98.84250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for tert-butyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate (DB08469)

Structure for tert-butyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate (DB08469)