Tert-butyl 4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI001191
- Name
- Tert-butyl 4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
- Molecular Formula
- C18H24N4O5S
- Molecular Weight
- 408.5 g/mol
- Structure
-
- IUPAC Name
- tert-butyl4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C18H24N4O5S/c1-18(2,3)27-17(24)21-10-12-22(13-11-21)28(25,26)15-6-4-14(5-7-15)16(23)20-9-8-19/h4-7H,9-13H2,1-3H3,(H,20,23)
- InChI Key
- HVARXMDKPSLAGX-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NCC#N)cc2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
408.5 g/mol
Computed by RDKit
- logP
-
0.64
Computed by ALOGPS
- logS
-
-3.41
Computed by ALOGPS
- Heavy Atom Count
-
28
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
119.81 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.