N-[4-(Prop-2-enoylamino)phenyl]pyrrolidine-1-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI001282
- Name
- N-[4-(Prop-2-enoylamino)phenyl]pyrrolidine-1-carboxamide
- Molecular Formula
- C14H17N3O2
- Molecular Weight
- 259.3 g/mol
- Structure
-
- IUPAC Name
- N-[4-(prop-2-enoylamino)phenyl]pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C14H17N3O2/c1-2-13(18)15-11-5-7-12(8-6-11)16-14(19)17-9-3-4-10-17/h2,5-8H,1,3-4,9-10H2,(H,15,18)(H,16,19)
- InChI Key
- LLXOHJXKFKFONA-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc(NC(=O)N2CCCC2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
259.3 g/mol
Computed by RDKit
- logP
-
1.5
Computed by ALOGPS
- logS
-
-2.52
Computed by ALOGPS
- Heavy Atom Count
-
19
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
61.44 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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