N-[4-[4-(Cyclopentanecarbonyl)piperazin-1-yl]sulfonylphenyl]oxirane-2-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI001180
- Name
- N-[4-[4-(Cyclopentanecarbonyl)piperazin-1-yl]sulfonylphenyl]oxirane-2-carboxamide
- Molecular Formula
- C19H25N3O5S
- Molecular Weight
- 407.5 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]sulfonylphenyl]oxirane-2-carboxamide
- InChI
- InChI=1S/C19H25N3O5S/c23-18(17-13-27-17)20-15-5-7-16(8-6-15)28(25,26)22-11-9-21(10-12-22)19(24)14-3-1-2-4-14/h5-8,14,17H,1-4,9-13H2,(H,20,23)
- InChI Key
- HDMZPCXSXVOXQD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1)C1CO1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
407.5 g/mol
Computed by RDKit
- logP
-
0.85
Computed by ALOGPS
- logS
-
-2.8
Computed by ALOGPS
- Heavy Atom Count
-
28
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
99.32 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.