N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-imidazol-1-ylbenzamide

C23H29N5O2 — CID 11361809

IUPACN-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-imidazol-1-ylbenzamide
SMILESCC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C23H29N5O2/c1-16(2)13-18(14-24)26-23(30)20-5-3-4-6-21(20)27-22(29)17-7-9-19(10-8-17)28-12-11-25-15-28/h7-12,15-16,18,20-21H,3-6,13H2,1-2H3,(H,26,30)(H,27,29)/t18-,20+,21-/m0/s1
InChIKeySGCYATLIZMYNKZ-TYPHKJRUSA-N
MW407.52 g/mol
LogP3.22
Rot. Bonds7

About N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-imidazol-1-ylbenzamide

N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-imidazol-1-ylbenzamide (PubChem CID 11361809) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-imidazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-imidazol-1-ylbenzamide
PubChem CID11361809
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC NameN-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-imidazol-1-ylbenzamide
SMILESCC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C23H29N5O2/c1-16(2)13-18(14-24)26-23(30)20-5-3-4-6-21(20)27-22(29)17-7-9-19(10-8-17)28-12-11-25-15-28/h7-12,15-16,18,20-21H,3-6,13H2,1-2H3,(H,26,30)(H,27,29)/t18-,20+,21-/m0/s1
InChIKeySGCYATLIZMYNKZ-TYPHKJRUSA-N
XLogP3.22
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-imidazol-1-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-imidazol-1-ylbenzamide?
The IUPAC name of N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-imidazol-1-ylbenzamide (CID 11361809) is N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-imidazol-1-ylbenzamide.
What is the SMILES notation for N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-imidazol-1-ylbenzamide?
The canonical SMILES for N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-imidazol-1-ylbenzamide is CC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-imidazol-1-ylbenzamide?
The InChIKey is SGCYATLIZMYNKZ-TYPHKJRUSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-16(2)13-18(14-24)26-23(30)20-5-3-4-6-21(20)27-22(29)17-7-9-19(10-8-17)28-12-11-25-15-28/h7-12,15-16,18,20-21H,3-6,13H2,1-2H3,(H,26,30)(H,27,29)/t18-,20+,21-/m0/s1.
What are the key properties of N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-imidazol-1-ylbenzamide?
N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-imidazol-1-ylbenzamide has a molecular weight of 407.52 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-imidazol-1-ylbenzamide is sourced from PubChem (CID 11361809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).