4-(3-Phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)piperazine-1-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI000512
- Name
- 4-(3-Phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)piperazine-1-carboxamide
- Molecular Formula
- C18H18N6OS
- Molecular Weight
- 366.4 g/mol
- Structure
-
- IUPAC Name
- 4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H18N6OS/c25-17(20-15-7-4-8-19-13-15)23-9-11-24(12-10-23)18-21-16(22-26-18)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,20,25)
- InChI Key
- RCAFZHFLIBYWGO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccnc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
- Cocrystal structures
- 4HBP
Calculated Properties
- Molecular Weight
-
366.4 g/mol
Computed by RDKit
- logP
-
2.43
Computed by ALOGPS
- logS
-
-3.71
Computed by ALOGPS
- Heavy Atom Count
-
26
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
74.25 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.