4-[[3-(4-Chlorophenoxy)phenyl]methyl]-N-(2-methyl-1,3-benzoxazol-5-yl)piperazine-1-carboxamide

CovInDB Inhibitor

CI001017

Name

4-[[3-(4-Chlorophenoxy)phenyl]methyl]-N-(2-methyl-1,3-benzoxazol-5-yl)piperazine-1-carboxamide

Molecular Formula

C₂₆H₂₅ClN₄O₃

Molecular Weight

477 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-methyl-1,3-benzoxazol-5-yl)piperazine-1-carboxamide

InChI

InChI=1S/C26H25ClN4O3/c1-18-28-24-16-21(7-10-25(24)33-18)29-26(32)31-13-11-30(12-14-31)17-19-3-2-4-23(15-19)34-22-8-5-20(27)6-9-22/h2-10,15-16H,11-14,17H2,1H3,(H,29,32)

InChI Key

VPNSYRRMZWTPDF-UHFFFAOYSA-N

Canonical SMILES

Cc1nc2cc(NC(=O)N3CCN(Cc4cccc(Oc5ccc(Cl)cc5)c4)CC3)ccc2o1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

477 g/mol

Computed by RDKit

logP

4.82

Computed by ALOGPS

logS

-3.98

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

5

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.