3D structure for N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE (DB07591)

2255489
  -OEChem-10051721053D

29 30  0     0  0  0  0  0  0999 V2000
    2.8746   -1.8333    0.7091 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323    2.3398    1.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    2.2632   -0.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151    0.4575   -0.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    0.1098    0.3055 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    0.3854   -0.5019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374    0.3760   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719   -0.5464    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -0.2821   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313   -1.9500    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223   -1.7838   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204    1.4274    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    1.3103   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834   -0.2908    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704   -1.6078    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689   -0.3753   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162    1.3878    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877   -0.3368    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885   -0.4446    1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623    0.0109   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8227   -0.0117   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536   -2.6136    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372   -2.3919    0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   -2.1958   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315   -2.3164   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785   -0.2537   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797   -0.5602    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348   -2.3611    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667    0.0198   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6 14  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07591

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(NC1CCCC1)C(=O)NC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N3O2S/c14-8(12-7-3-1-2-4-7)9(15)13-10-11-5-6-16-10/h5-7H,1-4H2,(H,12,14)(H,11,13,15)

> <INCHI_KEY>
BJHPYHUDDCVBNG-UHFFFAOYSA-N

> <FORMULA>
C10H13N3O2S

> <MOLECULAR_WEIGHT>
239.294

> <EXACT_MASS>
239.072847365

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.41919770661793376

> <JCHEM_AVERAGE_POLARIZABILITY>
24.3585908913235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-cyclopentyl-N-(1,3-thiazol-2-yl)ethanediamide

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.2850284323333327

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.648434996472783

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1416095628551

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1615549090124096

> <JCHEM_POLAR_SURFACE_AREA>
71.09

> <JCHEM_REFRACTIVITY>
60.529700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE (DB07591)

Structure for N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE (DB07591)