3D structure for N-(5-Isopropyl-thiazol-2-YL)-2-pyridin-3-YL-acetamide (DB08677)

5327096
  -OEChem-11111916303D

33 34  0     0  0  0  0  0  0999 V2000
    2.6175    0.5777    1.2142 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -1.6289   -0.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -0.3436    0.8430 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -0.8473   -0.8096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3027   -0.3050   -0.8096 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790    0.6843    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909    0.2023    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043    1.6430   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2139   -0.4607    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -0.5581   -0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779   -0.2989    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -0.8181    1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -0.9902    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836   -0.1374    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192    1.2456    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436   -0.8609   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    1.8543   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4014    1.0417   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2707    1.2645    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021    1.1333   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6118    2.0336   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    2.4934   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649   -1.1239    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2183   -0.0598    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396   -1.0662   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -0.9331   -1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419   -1.8232    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -0.2856    2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913    0.1556    1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    1.8584    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918   -1.9429   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212    2.9307   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2581    1.4674   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08677

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(C(=O)CC1=CN=CC=C1)C1=NC=C(S1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N3OS/c1-9(2)11-8-15-13(18-11)16-12(17)6-10-4-3-5-14-7-10/h3-5,7-9H,6H2,1-2H3,(H,15,16,17)

> <INCHI_KEY>
WQZOOPQQADNJEG-UHFFFAOYSA-N

> <FORMULA>
C13H15N3OS

> <MOLECULAR_WEIGHT>
261.343

> <EXACT_MASS>
261.093582807

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.858825011789122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[5-(propan-2-yl)-1,3-thiazol-2-yl]-2-(pyridin-3-yl)acetamide

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.5481149320000007

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.011318398429697

> <JCHEM_PKA_STRONGEST_BASIC>
4.869519353900215

> <JCHEM_POLAR_SURFACE_AREA>
54.88

> <JCHEM_REFRACTIVITY>
72.2196

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <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 N-(5-Isopropyl-thiazol-2-YL)-2-pyridin-3-YL-acetamide (DB08677)

Structure for N-(5-Isopropyl-thiazol-2-YL)-2-pyridin-3-YL-acetamide (DB08677)