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

CovInDB Inhibitor

CI000164

Name

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

Molecular Formula

C₂₀H₁₈F₃N₅OS₂

Molecular Weight

465.5 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide

InChI

InChI=1S/C20H18F3N5OS2/c21-20(22,23)30-16-8-6-15(7-9-16)24-18(29)27-10-12-28(13-11-27)19-25-17(26-31-19)14-4-2-1-3-5-14/h1-9H,10-13H2,(H,24,29)

InChI Key

WJLHDOKRJJPUAW-UHFFFAOYSA-N

Canonical SMILES

O=C(Nc1ccc(SC(F)(F)F)cc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

465.5 g/mol

Computed by RDKit

logP

4.21

Computed by ALOGPS

logS

-5.02

Computed by ALOGPS

Heavy Atom Count

31

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.