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

C20H22N4O3S — CID 24759284

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-methylsulfonylphenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(S(C)(=O)=O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C20H22N4O3S/c1-20(2)8-6-13(7-9-20)16-10-15(28(3,26)27)4-5-17(16)24-19(25)18-22-12-14(11-21)23-18/h4-6,10,12H,7-9H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyHAIHHSHDCGPWPN-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.53
Rot. Bonds4

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-methylsulfonylphenyl]-1H-imidazole-2-carboxamide (PubChem CID 24759284) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-methylsulfonylphenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-methylsulfonylphenyl]-1H-imidazole-2-carboxamide
PubChem CID24759284
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-methylsulfonylphenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(S(C)(=O)=O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C20H22N4O3S/c1-20(2)8-6-13(7-9-20)16-10-15(28(3,26)27)4-5-17(16)24-19(25)18-22-12-14(11-21)23-18/h4-6,10,12H,7-9H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyHAIHHSHDCGPWPN-UHFFFAOYSA-N
XLogP3.53
TPSA115.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
CID 24875260
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 11511361
4-Cyano-1H-imidazole-2-carboxylic acid [4-(1-acetyl-piperidin-4-yl)-2-(1,1-dioxo-1,2,3,6-tetrahydro-1lambda6-thiopyran-4-yl)-phenyl]-amide
CID 11568950
4-Cyano-1H-imidazole-2-carboxylic acid {2-cyclohex-1-enyl-4-[1-(2-methanesulfonyl-acetyl)-piperidin-4-yl]-phenyl)-amide
CID 11634651
5-cyano-N-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide
CID 11640458
4-cyano-N-(3-cyclohexenyl-4''-(N,N-dimethylsulfamoyl)biphenyl-4-yl)-1H-imidazole-2-carboxamide
CID 24758021
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-(cyclohexen-1-yl)-4-(2-sulfamoylethyl)phenyl]-1H-imidazole-2-carboxamide
CID 24759401
4-Cyano-1H-imidazole-2-carboxylic acid [2-cyclohex-1-enyl-4-(morpholine-4-sulfonyl)-phenyl]-amide
CID 24759718
4-Cyano-1H-imidazole-2-carboxylic acid [(4,4-dimethyl-cyclohex-1-enyl)-4-sulfamoyl-phenyl]-amide
CID 24759719
5-cyano-N-[2-(cyclohexen-1-yl)-4-sulfamoylphenyl]-1H-imidazole-2-carboxamide
CID 24759721
4-Cyano-1H-imidazole-2-carboxylic acid [4-(2-carbamoyl-ethyl)-2-(4,4-dimethyl-cyclohex-1-enyl)-phenyl]-amide
CID 24874800

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-methylsulfonylphenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-methylsulfonylphenyl]-1H-imidazole-2-carboxamide (CID 24759284) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-methylsulfonylphenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-methylsulfonylphenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-methylsulfonylphenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(S(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-methylsulfonylphenyl]-1H-imidazole-2-carboxamide?
The InChIKey is HAIHHSHDCGPWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-20(2)8-6-13(7-9-20)16-10-15(28(3,26)27)4-5-17(16)24-19(25)18-22-12-14(11-21)23-18/h4-6,10,12H,7-9H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-methylsulfonylphenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-methylsulfonylphenyl]-1H-imidazole-2-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-methylsulfonylphenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24759284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).