N-(4-Chlorophenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI000689
- Name
- N-(4-Chlorophenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
- Molecular Formula
- C19H18ClN5OS
- Molecular Weight
- 399.9 g/mol
- Structure
-
- IUPAC Name
- N-(4-chlorophenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H18ClN5OS/c20-15-6-8-16(9-7-15)21-18(26)24-10-12-25(13-11-24)19-22-17(23-27-19)14-4-2-1-3-5-14/h1-9H,10-13H2,(H,21,26)
- InChI Key
- HDNSJQIFULZWDG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
399.9 g/mol
Computed by RDKit
- logP
-
3.7
Computed by ALOGPS
- logS
-
-4.31
Computed by ALOGPS
- Heavy Atom Count
-
27
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
-
3
Computed by RDKit
- Topological Polar Surface Area
-
61.36 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.