4-[[3-(4-Chlorophenoxy)phenyl]methyl]-N-(1H-pyrazol-5-yl)piperazine-1-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI000773
- Name
- 4-[[3-(4-Chlorophenoxy)phenyl]methyl]-N-(1H-pyrazol-5-yl)piperazine-1-carboxamide
- Molecular Formula
- C21H22ClN5O2
- Molecular Weight
- 411.9 g/mol
- Structure
-
- IUPAC Name
- 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrazol-5-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C21H22ClN5O2/c22-17-4-6-18(7-5-17)29-19-3-1-2-16(14-19)15-26-10-12-27(13-11-26)21(28)24-20-8-9-23-25-20/h1-9,14H,10-13,15H2,(H2,23,24,25,28)
- InChI Key
- RXJYFAHMWJWBOJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccn[nH]1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
411.9 g/mol
Computed by RDKit
- logP
-
3.33
Computed by ALOGPS
- logS
-
-3.61
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
73.49 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 |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.