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

CovInDB Inhibitor

CI000683

Name

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

Molecular Formula

C₂₀H₂₁N₅OS₂

Molecular Weight

411.5 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C20H21N5OS2/c1-27-17-10-6-5-9-16(17)21-19(26)24-11-13-25(14-12-24)20-22-18(23-28-20)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,21,26)

InChI Key

MRFZXSHNPBBBPR-UHFFFAOYSA-N

Canonical SMILES

CSc1ccccc1NC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

411.5 g/mol

Computed by RDKit

logP

3.44

Computed by ALOGPS

logS

-4.49

Computed by ALOGPS

Heavy Atom Count

28

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

61.36 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.