N-[4-[4-(Piperidine-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI001097
- Name
- N-[4-[4-(Piperidine-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
- Molecular Formula
- C19H26N4O4S
- Molecular Weight
- 406.5 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(piperidine-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
- InChI
- InChI=1S/C19H26N4O4S/c1-2-18(24)20-16-6-8-17(9-7-16)28(26,27)23-14-12-22(13-15-23)19(25)21-10-4-3-5-11-21/h2,6-9H,1,3-5,10-15H2,(H,20,24)
- InChI Key
- KVXYMLDQLRULQZ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCC3)CC2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
406.5 g/mol
Computed by RDKit
- logP
-
1.05
Computed by ALOGPS
- logS
-
-2.74
Computed by ALOGPS
- Heavy Atom Count
-
28
Computed by RDKit
- Ring Count
-
3
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
-
90.03 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.