5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide

C26H35N5OS — CID 58994499

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCSCCNCC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C26H35N5OS/c1-25(2)10-8-18(9-11-25)21-14-19(26(3,4)17-28-12-13-33-5)6-7-22(21)31-24(32)23-29-16-20(15-27)30-23/h6-8,14,16,28H,9-13,17H2,1-5H3,(H,29,30)(H,31,32)
InChIKeySCHJBAIWWCHNIF-UHFFFAOYSA-N
MW465.67 g/mol
LogP5.36
Rot. Bonds9

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 58994499) has the molecular formula C26H35N5OS and a molecular weight of 465.67 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID58994499
Molecular FormulaC26H35N5OS
Molecular Weight465.67 g/mol
Exact Mass465.26
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCSCCNCC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C26H35N5OS/c1-25(2)10-8-18(9-11-25)21-14-19(26(3,4)17-28-12-13-33-5)6-7-22(21)31-24(32)23-29-16-20(15-27)30-23/h6-8,14,16,28H,9-13,17H2,1-5H3,(H,29,30)(H,31,32)
InChIKeySCHJBAIWWCHNIF-UHFFFAOYSA-N
XLogP5.36
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.67
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Cyano-N-(2-Cyclohex-1-En-1-Yl-4-Piperidin-4-Ylphenyl)-1h-Imidazole-2-Carboxamide
CID 11696478
Jnj-28312141
CID 44551653
5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide
CID 11555179
4-[4-[[(5-Cyano-1H-imidazol-2-yl)carbonyl]amino]-3-(1-cyclohexen-1-yl)phenyl]-N-(2-hydroxyethyl)-1-piperidinecarboxamide
CID 11576269
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(2-hydroxyethylamino)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 11592380
N-[4-[1-(3-amino-3-methylbutanoyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
CID 11642786
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 11664409
4-cyano-N-(2-(1-cyclohexen-1-yl)-4-(1-((dimethylamino)acetyl)-4-piperidinyl)phenyl)-1H-imidazole-2-carboxamide
CID 11676971
4-cyano-N-(2-cyclohexenyl-4-(1,3-dimethyl-2-oxohexahydropyrimidin-5-yl)phenyl)-1H-imidazole-2-carboxamide
CID 24783102
4-cyano-N-(4-(2-(cyanoimino)-1,3-dimethylhexahydropyrimidin-5-yl)-2-(4,4-dimethylcyclohex-1-enyl)phenyl)-1H-imidazole-2-carboxamide
CID 24783104
4-cyano-N-(2-cycloheptenyl-4-(1,3-dimethyl-2-oxohexahydropyrimidin-5-yl)phenyl)-1H-imidazole-2-carboxamide
CID 24783356
4-cyano-N-(4-(1,3-dimethyl-2-oxohexahydropyrimidin-5-yl)-2-(4,4-dimethylcyclohex-1-enyl)phenyl)-1H-imidazole-2-carboxamide
CID 24783357

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide (CID 58994499) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide is CSCCNCC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is SCHJBAIWWCHNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5OS/c1-25(2)10-8-18(9-11-25)21-14-19(26(3,4)17-28-12-13-33-5)6-7-22(21)31-24(32)23-29-16-20(15-27)30-23/h6-8,14,16,28H,9-13,17H2,1-5H3,(H,29,30)(H,31,32).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 465.67 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).