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

CovInDB Inhibitor

CI000691

Name

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

Molecular Formula

C₁₉H₁₈N₆O₃S

Molecular Weight

410.5 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C19H18N6O3S/c26-18(20-15-6-8-16(9-7-15)25(27)28)23-10-12-24(13-11-23)19-21-17(22-29-19)14-4-2-1-3-5-14/h1-9H,10-13H2,(H,20,26)

InChI Key

QEGUQEWDSPAOAV-UHFFFAOYSA-N

Canonical SMILES

O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

410.5 g/mol

Computed by RDKit

logP

2.93

Computed by ALOGPS

logS

-4.29

Computed by ALOGPS

Heavy Atom Count

29

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

104.5 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.