N-Benzyl-3-bromo-4,5-dihydro-1,2-oxazole-5-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI001627
- Name
- N-Benzyl-3-bromo-4,5-dihydro-1,2-oxazole-5-carboxamide
- Molecular Formula
- C11H11BrN2O2
- Molecular Weight
- 283.12 g/mol
- Structure
-
- IUPAC Name
- N-benzyl-3-bromo-4,5-dihydroisoxazole-5-carboxamide
- InChI
- InChI=1S/C11H11BrN2O2/c12-10-6-9(16-14-10)11(15)13-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,15)
- InChI Key
- YGMLVQUVJVKGMK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccccc1)C1CC(Br)=NO1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
283.12 g/mol
Computed by RDKit
- logP
-
1.37
Computed by ALOGPS
- logS
-
-3.17
Computed by ALOGPS
- Heavy Atom Count
-
16
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
50.69 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.