2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile

C26H34N4O3S — CID 159246260

IUPAC2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC1(C)CC=C(c2cc(C(C)(C)NCCS(C)(=O)=O)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C26H34N4O3S/c1-25(2)10-8-18(9-11-25)22-15-20(26(3,4)29-12-13-34(5,32)33)7-6-19(22)14-23(31)24-28-17-21(16-27)30-24/h6-8,15,17,29H,9-14H2,1-5H3,(H,28,30)
InChIKeyKUSKOOOYSLPYSW-UHFFFAOYSA-N
MW482.65 g/mol
LogP4.17
Rot. Bonds9

About 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile

2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 159246260) has the molecular formula C26H34N4O3S and a molecular weight of 482.65 g/mol. Its IUPAC name is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID159246260
Molecular FormulaC26H34N4O3S
Molecular Weight482.65 g/mol
Exact Mass482.24
IUPAC Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC1(C)CC=C(c2cc(C(C)(C)NCCS(C)(=O)=O)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C26H34N4O3S/c1-25(2)10-8-18(9-11-25)22-15-20(26(3,4)29-12-13-34(5,32)33)7-6-19(22)14-23(31)24-28-17-21(16-27)30-24/h6-8,15,17,29H,9-14H2,1-5H3,(H,28,30)
InChIKeyKUSKOOOYSLPYSW-UHFFFAOYSA-N
XLogP4.17
TPSA115.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(2-sulfamoyl-ethyl)-phenyl]-amide
CID 24759399
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
CID 24874843
4-Cyano-1H-imidazole-2-carboxylic acid {2-(4,4-dimethyl-cyclohex-1-enyl)-4-[1-(2-methanesulfonyl-ethylamino)-1-methyl-ethyl]-phenyl}-amide
CID 24874845
4-Cyano-1H-imidazole-2-carboxylic acid (2-(4,4-dimethyl-cyclohex-1-enyl)-4-{1-[(2-methanesulfonyl-ethyl)-methyl-amino]-1-methyl-ethyl}-phenyl)-amide
CID 24874846
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
CID 58994385
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide
CID 58994523
4-Cyano-1H-imidazole-2-carboxylic acid {2-(4,4-dimethyl-cyclohex-1-enyl)-4-[1-methyl-1-(1-oxo-1lambda4-thiomorpholin-4-yl)-ethyl]-phenyl}-amide
CID 24874842
4-Cyano-1H-imidazole-2-carboxylic acid {2-(4,4-dimethyl-cyclohex-1-enyl)-4-[1-methyl-1-(2-methylsulfanyl-ethylamino)-ethyl]-phenyl}-amide
CID 24874844
4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(2-methylsulfamoyl-ethyl)-phenyl]-amide
CID 58994334
4-Cyano-1H-imidazole-2-carboxylic acid {2-(4,4-dimethyl-cyclohex-1-enyl)-4-[1,1-dimethyl-2-(2-methylsulfanyl-ethylamino)-ethyl]-phenyl}-amide
CID 58994499
4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(2-dimethylsulfamoyl-ethyl)-phenyl]-amide
CID 58994584
4-Cyano-1H-imidazole-2-carboxylic acid [4-(4-cyano-1,1-dioxo-hexahydro-1lambda6-thiopyran-4-yl)-2-(4,4-dimethyl-cyclohex-1-enyl)-phenyl]-amide
CID 58995017

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 159246260) is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile is CC1(C)CC=C(c2cc(C(C)(C)NCCS(C)(=O)=O)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is KUSKOOOYSLPYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S/c1-25(2)10-8-18(9-11-25)22-15-20(26(3,4)29-12-13-34(5,32)33)7-6-19(22)14-23(31)24-28-17-21(16-27)30-24/h6-8,15,17,29H,9-14H2,1-5H3,(H,28,30).
What are the key properties of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 482.65 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfonylethylamino)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 159246260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).