3D structure for 1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine (DB08471)

1453694
  -OEChem-10051721213D

41 44  0     0  0  0  0  0  0999 V2000
    3.3722   -1.9488    1.6879 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0338   -0.3016    0.1795 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405    2.3719    0.7564 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993    1.0144   -1.8047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    1.6098   -0.1770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196    0.3351   -0.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    1.7259    0.6621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    1.9457    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    1.9893   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    1.0910    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    2.4431   -1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    1.5673    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320    1.4793    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886    0.9498   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403    0.1097    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486    0.5307    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0957   -1.2813    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3571   -0.5081   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -2.1379   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838   -3.3820   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731   -1.7563   -0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -3.4142    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2449   -2.5510   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3815   -1.8816   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    2.9733    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    2.6656   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    0.9923   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    0.0400    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    1.1339    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    2.4127   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    3.4782   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    2.5893    1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382    0.9431    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767    0.5489    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6902    0.0840    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110   -1.9018   -1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713   -4.2115   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -2.0972   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -4.2282    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540   -3.5622   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3994   -2.2449   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  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 16  1  0  0  0  0
  7 16  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 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08471

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O2S2/c21-15(11-13-3-1-9-23-13)20-7-5-12(6-8-20)17-18-16(19-22-17)14-4-2-10-24-14/h1-4,9-10,12H,5-8,11H2

> <INCHI_KEY>
SJEVDMFUHCVNPM-UHFFFAOYSA-N

> <FORMULA>
C17H17N3O2S2

> <MOLECULAR_WEIGHT>
359.466

> <EXACT_MASS>
359.076218183

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0410912482230303e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
38.33236944057212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(thiophen-2-yl)-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.4510870513333325

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9787957516628958

> <JCHEM_POLAR_SURFACE_AREA>
59.230000000000004

> <JCHEM_REFRACTIVITY>
105.02510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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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 1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine (DB08471)

Structure for 1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine (DB08471)