2-chloro-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI008088
- Name
- 2-chloro-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
- Molecular Formula
- C21H16ClN3O2
- Molecular Weight
- 377.0931044 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
- InChI
- InChI=1S/C21H16ClN3O2/c1-2-13-5-7-14(8-6-13)21-25-17-12-15(9-10-18(17)27-21)24-20(26)16-4-3-11-23-19(16)22/h3-12H,2H2,1H3,(H,24,26)
- InChI Key
- ZFQQEMGUPNBEDY-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(-c2nc3cc(NC(=O)c4cccnc4Cl)ccc3o2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
377.0931044 g/mol
Computed by RDKit
- logP
-
5.02
Computed by ALOGPS
- logS
-
-4.32
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
68.02 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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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.