5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide

C28H37N5O3S — CID 24826955

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3CCC(NCCS(C)(=O)=O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H37N5O3S/c1-28(2)12-10-20(11-13-28)24-16-21(19-4-7-22(8-5-19)30-14-15-37(3,35)36)6-9-25(24)33-27(34)26-31-18-23(17-29)32-26/h6,9-10,16,18-19,22,30H,4-5,7-8,11-15H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyZZRYIGADQZEPOR-UHFFFAOYSA-N
MW523.70 g/mol
LogP4.79
Rot. Bonds8

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24826955) has the molecular formula C28H37N5O3S and a molecular weight of 523.70 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID24826955
Molecular FormulaC28H37N5O3S
Molecular Weight523.70 g/mol
Exact Mass523.26
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3CCC(NCCS(C)(=O)=O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H37N5O3S/c1-28(2)12-10-20(11-13-28)24-16-21(19-4-7-22(8-5-19)30-14-15-37(3,35)36)6-9-25(24)33-27(34)26-31-18-23(17-29)32-26/h6,9-10,16,18-19,22,30H,4-5,7-8,11-15H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyZZRYIGADQZEPOR-UHFFFAOYSA-N
XLogP4.79
TPSA127.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.70
LogP ≤ 54.79
H-Bond Donors ≤ 53
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-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide (CID 24826955) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C3CCC(NCCS(C)(=O)=O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is ZZRYIGADQZEPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3S/c1-28(2)12-10-20(11-13-28)24-16-21(19-4-7-22(8-5-19)30-14-15-37(3,35)36)6-9-25(24)33-27(34)26-31-18-23(17-29)32-26/h6,9-10,16,18-19,22,30H,4-5,7-8,11-15H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 523.70 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 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-[4-(2-methylsulfonylethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24826955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).