N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxo-ethyl]-2-chloro-acetamide
Inhibitor information
- CovInDB Inhibitor
- CI008285
- Name
- N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxo-ethyl]-2-chloro-acetamide
- Molecular Formula
- C19H28ClN3O3
- Molecular Weight
- 381.1819194 g/mol
- Structure
-
- IUPAC Name
- N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-oxo-ethyl]-2-chloro-acetamide
- InChI
- InChI=1S/C19H28ClN3O3/c20-11-16(24)21-12-17(25)22-1-3-23(4-2-22)18(26)19-8-13-5-14(9-19)7-15(6-13)10-19/h13-15H,1-12H2,(H,21,24)
- InChI Key
- NFZFJZVLPZWBQH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)NCC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
381.1819194 g/mol
Computed by RDKit
- logP
-
1.87
Computed by ALOGPS
- logS
-
-3.44
Computed by ALOGPS
- Heavy Atom Count
-
26
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
69.72 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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ADMET
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.