N-[(3-methylisoxazol-5-yl)methyl]-N-[4-[4-(trifluoromethyl)phenyl]thiazol-2-yl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI005213
- Name
- N-[(3-methylisoxazol-5-yl)methyl]-N-[4-[4-(trifluoromethyl)phenyl]thiazol-2-yl]prop-2-enamide
- Molecular Formula
- C18H14F3N3O2S
- Molecular Weight
- 393.0758823 g/mol
- Structure
-
- IUPAC Name
- N-[(3-methylisoxazol-5-yl)methyl]-N-[4-[4-(trifluoromethyl)phenyl]thiazol-2-yl]prop-2-enamide
- InChI
- InChI=1S/C18H14F3N3O2S/c1-3-16(25)24(9-14-8-11(2)23-26-14)17-22-15(10-27-17)12-4-6-13(7-5-12)18(19,20)21/h3-8,10H,1,9H2,2H3
- InChI Key
- KVBJJIJUUDBZEJ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N(Cc1cc(C)no1)c1nc(-c2ccc(C(F)(F)F)cc2)cs1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
393.0758823 g/mol
Computed by RDKit
- logP
-
4.108
Computed by ALOGPS
- logS
-
-5.747
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
59.23 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
bioactivity
| Object | Object Type | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.