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

Inhibitor information

CovInDB Inhibitor
CI000775
Name
N-(1,2-Benzoxazol-3-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide
Molecular Formula
C25H23ClN4O3
Molecular Weight
462.9 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-(1,2-benzoxazol-3-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide
InChI
InChI=1S/C25H23ClN4O3/c26-19-8-10-20(11-9-19)32-21-5-3-4-18(16-21)17-29-12-14-30(15-13-29)25(31)27-24-22-6-1-2-7-23(22)33-28-24/h1-11,16H,12-15,17H2,(H,27,28,31)
InChI Key
SLGATHDQRPYHNX-UHFFFAOYSA-N
Canonical SMILES
O=C(Nc1noc2ccccc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

462.9 g/mol

Computed by RDKit

logP

4.77

Computed by ALOGPS

logS

-3.93

Computed by ALOGPS

Heavy Atom Count

33

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 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


Similar compounds in Virtual Screening library

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ZC2247355

Similarity Score: 0.52

ZC2580706

Similarity Score: 0.51

ZC2583557

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.