N-(3-Fluorophenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI000697
- Name
- N-(3-Fluorophenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
- Molecular Formula
- C19H18FN5OS
- Molecular Weight
- 383.4 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H18FN5OS/c20-15-7-4-8-16(13-15)21-18(26)24-9-11-25(12-10-24)19-22-17(23-27-19)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,21,26)
- InChI Key
- BXSNOMOZPIDWDX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccc(F)c1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
383.4 g/mol
Computed by RDKit
- logP
-
3.33
Computed by ALOGPS
- logS
-
-4.08
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 |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.