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

C26H35N5O3S — CID 58994385

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C(C)(C)CNCCS(C)(=O)=O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C26H35N5O3S/c1-25(2)10-8-18(9-11-25)21-14-19(26(3,4)17-28-12-13-35(5,33)34)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)
InChIKeyYHNSOVKRVXWDLY-UHFFFAOYSA-N
MW497.67 g/mol
LogP4.04
Rot. Bonds9

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 58994385) 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-1-(2-methylsulfonylethylamino)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-methylsulfonylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID58994385
Molecular FormulaC26H35N5O3S
Molecular Weight497.67 g/mol
Exact Mass497.25
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C(C)(C)CNCCS(C)(=O)=O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C26H35N5O3S/c1-25(2)10-8-18(9-11-25)21-14-19(26(3,4)17-28-12-13-35(5,33)34)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)
InChIKeyYHNSOVKRVXWDLY-UHFFFAOYSA-N
XLogP4.04
TPSA127.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-1-(2-methylsulfonylethylamino)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-methylsulfonylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide (CID 58994385) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)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-methylsulfonylethylamino)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-methylsulfonylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C(C)(C)CNCCS(C)(=O)=O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is YHNSOVKRVXWDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3S/c1-25(2)10-8-18(9-11-25)21-14-19(26(3,4)17-28-12-13-35(5,33)34)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-methylsulfonylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 497.67 g/mol, XLogP of 4.04, 9 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-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).