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

C26H35N5O3S — CID 24874846

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCN(CCS(C)(=O)=O)C(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C26H35N5O3S/c1-25(2)11-9-18(10-12-25)21-15-19(26(3,4)31(5)13-14-35(6,33)34)7-8-22(21)30-24(32)23-28-17-20(16-27)29-23/h7-9,15,17H,10-14H2,1-6H3,(H,28,29)(H,30,32)
InChIKeyPMUIXEAPNOBJCH-UHFFFAOYSA-N
MW497.67 g/mol
LogP4.34
Rot. Bonds8

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24874846) has the molecular formula C26H35N5O3S and a molecular weight of 497.67 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID24874846
Molecular FormulaC26H35N5O3S
Molecular Weight497.67 g/mol
Exact Mass497.25
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCN(CCS(C)(=O)=O)C(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C26H35N5O3S/c1-25(2)11-9-18(10-12-25)21-15-19(26(3,4)31(5)13-14-35(6,33)34)7-8-22(21)30-24(32)23-28-17-20(16-27)29-23/h7-9,15,17H,10-14H2,1-6H3,(H,28,29)(H,30,32)
InChIKeyPMUIXEAPNOBJCH-UHFFFAOYSA-N
XLogP4.34
TPSA118.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide (CID 24874846) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]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(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide is CN(CCS(C)(=O)=O)C(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(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is PMUIXEAPNOBJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3S/c1-25(2)11-9-18(10-12-25)21-15-19(26(3,4)31(5)13-14-35(6,33)34)7-8-22(21)30-24(32)23-28-17-20(16-27)29-23/h7-9,15,17H,10-14H2,1-6H3,(H,28,29)(H,30,32).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 497.67 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[methyl(2-methylsulfonylethyl)amino]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24874846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).