4-[[3-(4-Chlorophenoxy)phenyl]methyl]-N-(1,2-oxazol-3-yl)piperazine-1-carboxamide

CovInDB Inhibitor

CI000772

Name

4-[[3-(4-Chlorophenoxy)phenyl]methyl]-N-(1,2-oxazol-3-yl)piperazine-1-carboxamide

Molecular Formula

C₂₁H₂₁ClN₄O₃

Molecular Weight

412.9 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-isoxazol-3-yl-piperazine-1-carboxamide

InChI

InChI=1S/C21H21ClN4O3/c22-17-4-6-18(7-5-17)29-19-3-1-2-16(14-19)15-25-9-11-26(12-10-25)21(27)23-20-8-13-28-24-20/h1-8,13-14H,9-12,15H2,(H,23,24,27)

InChI Key

DSAYICXCSHNPSS-UHFFFAOYSA-N

Canonical SMILES

O=C(Nc1ccon1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

412.9 g/mol

Computed by RDKit

logP

3.71

Computed by ALOGPS

logS

-3.52

Computed by ALOGPS

Heavy Atom Count

29

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

70.84 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.