2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile

C26H32N4O3S — CID 147321056

IUPAC2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCS(=O)(=O)CCN1CCC(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1
InChIInChI=1S/C26H32N4O3S/c1-34(32,33)14-13-30-11-9-19(10-12-30)21-7-8-22(24(15-21)20-5-3-2-4-6-20)16-25(31)26-28-18-23(17-27)29-26/h5,7-8,15,18-19H,2-4,6,9-14,16H2,1H3,(H,28,29)
InChIKeyCZUQMIGLWACQNJ-UHFFFAOYSA-N
MW480.63 g/mol
LogP3.89
Rot. Bonds8

About 2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile

2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 147321056) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID147321056
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCS(=O)(=O)CCN1CCC(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1
InChIInChI=1S/C26H32N4O3S/c1-34(32,33)14-13-30-11-9-19(10-12-30)21-7-8-22(24(15-21)20-5-3-2-4-6-20)16-25(31)26-28-18-23(17-27)29-26/h5,7-8,15,18-19H,2-4,6,9-14,16H2,1H3,(H,28,29)
InChIKeyCZUQMIGLWACQNJ-UHFFFAOYSA-N
XLogP3.89
TPSA106.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 147321056) is 2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile is CS(=O)(=O)CCN1CCC(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1.
What is the InChIKey of 2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is CZUQMIGLWACQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-34(32,33)14-13-30-11-9-19(10-12-30)21-7-8-22(24(15-21)20-5-3-2-4-6-20)16-25(31)26-28-18-23(17-27)29-26/h5,7-8,15,18-19H,2-4,6,9-14,16H2,1H3,(H,28,29).
What are the key properties of 2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 480.63 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 147321056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).