CID 44562150

CovInDB Inhibitor

CI000891

Name

CID 44562150

Molecular Formula

C₁₈H₁₉N₇O₂S

Molecular Weight

397.5 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-(6-methoxypyrimidin-4-yl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

InChI

InChI=1S/C18H19N7O2S/c1-27-15-11-14(19-12-20-15)21-17(26)24-7-9-25(10-8-24)18-22-16(23-28-18)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,19,20,21,26)

InChI Key

FSSQSECHPJLBSB-UHFFFAOYSA-N

Canonical SMILES

COc1cc(NC(=O)N2CCN(c3nc(-c4ccccc4)ns3)CC2)ncn1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

397.5 g/mol

Computed by RDKit

logP

2.28

Computed by ALOGPS

logS

-3.73

Computed by ALOGPS

Heavy Atom Count

28

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

96.37 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.