N-[2-[(4-methoxyphenyl)methylcarbamoylamino]-1,3-benzothiazol-6-yl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI005362
- Name
- N-[2-[(4-methoxyphenyl)methylcarbamoylamino]-1,3-benzothiazol-6-yl]prop-2-enamide
- Molecular Formula
- C19H18N4O3S
- Molecular Weight
- 382.1099614 g/mol
- Structure
-
- IUPAC Name
- N-[2-[(4-methoxyphenyl)methylcarbamoylamino]-1,3-benzothiazol-6-yl]prop-2-enamide
- InChI
- InChI=1S/C19H18N4O3S/c1-3-17(24)21-13-6-9-15-16(10-13)27-19(22-15)23-18(25)20-11-12-4-7-14(26-2)8-5-12/h3-10H,1,11H2,2H3,(H,21,24)(H2,20,22,23,25)
- InChI Key
- XFZXFRVMIVBISB-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc2nc(NC(=O)NCc3ccc(OC)cc3)sc2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
382.1099614 g/mol
Computed by RDKit
- logP
-
3.322
Computed by ALOGPS
- logS
-
-6.976
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
-
3
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
92.35 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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