N-[4-(2-methoxyphenyl)thiazol-2-yl]-N-[(3-methylisoxazol-5-yl)methyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI005214
- Name
- N-[4-(2-methoxyphenyl)thiazol-2-yl]-N-[(3-methylisoxazol-5-yl)methyl]prop-2-enamide
- Molecular Formula
- C18H17N3O3S
- Molecular Weight
- 355.0990624 g/mol
- Structure
-
- IUPAC Name
- N-[4-(2-methoxyphenyl)thiazol-2-yl]-N-[(3-methylisoxazol-5-yl)methyl]prop-2-enamide
- InChI
- InChI=1S/C18H17N3O3S/c1-4-17(22)21(10-13-9-12(2)20-24-13)18-19-15(11-25-18)14-7-5-6-8-16(14)23-3/h4-9,11H,1,10H2,2-3H3
- InChI Key
- VAGSGMHXJMOQPE-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N(Cc1cc(C)no1)c1nc(-c2ccccc2OC)cs1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
355.0990624 g/mol
Computed by RDKit
- logP
-
3.144
Computed by ALOGPS
- logS
-
-4.761
Computed by ALOGPS
- Heavy Atom Count
-
25
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
68.46 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.