N-(4-phenylthiazol-2-yl)-N-(3-pyridylmethyl)prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI005212
Name
N-(4-phenylthiazol-2-yl)-N-(3-pyridylmethyl)prop-2-enamide
Molecular Formula
C18H15N3OS
Molecular Weight
321.0935831 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-(4-phenylthiazol-2-yl)-N-(3-pyridylmethyl)prop-2-enamide
InChI
InChI=1S/C18H15N3OS/c1-2-17(22)21(12-14-7-6-10-19-11-14)18-20-16(13-23-18)15-8-4-3-5-9-15/h2-11,13H,1,12H2
InChI Key
LJBCAPRGGZPPHM-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)N(Cc1cccnc1)c1nc(-c2ccccc2)cs1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

321.0935831 g/mol

Computed by RDKit

logP

3.589

Computed by ALOGPS

logS

-4.201

Computed by ALOGPS

Heavy Atom Count

23

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

46.09 Å2

Computed by RDKit



3D Structure



targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference

bioactivity

Object Object Type Activity Type Relation Value Unit Assay Reference


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Similar Natural compounds

No similar natural compounds found for this inhibitor.