3-Bromo-N-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI001623
- Name
- 3-Bromo-N-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
- Molecular Formula
- C11H11BrN2O2
- Molecular Weight
- 283.12 g/mol
- Structure
-
- IUPAC Name
- 3-bromo-N-(p-tolyl)-4,5-dihydroisoxazole-5-carboxamide
- InChI
- InChI=1S/C11H11BrN2O2/c1-7-2-4-8(5-3-7)13-11(15)9-6-10(12)14-16-9/h2-5,9H,6H2,1H3,(H,13,15)
- InChI Key
- NBBBZARXGKSTKE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(NC(=O)C2CC(Br)=NO2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
283.12 g/mol
Computed by RDKit
- logP
-
1.83
Computed by ALOGPS
- logS
-
-3.26
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
-
2
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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.