4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,1-dioxothiane-4-carboxamide

C26H30N4O4S — CID 158970224

IUPAC4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,1-dioxothiane-4-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(C(N)=O)CCS(=O)(=O)CC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C26H30N4O4S/c1-25(2)7-5-17(6-8-25)21-14-19(26(24(28)32)9-11-35(33,34)12-10-26)4-3-18(21)13-22(31)23-29-16-20(15-27)30-23/h3-5,14,16H,6-13H2,1-2H3,(H2,28,32)(H,29,30)
InChIKeyJNSHYFIVXLGAHR-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.23
Rot. Bonds6

About 4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,1-dioxothiane-4-carboxamide

4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,1-dioxothiane-4-carboxamide (PubChem CID 158970224) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,1-dioxothiane-4-carboxamide
PubChem CID158970224
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,1-dioxothiane-4-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(C(N)=O)CCS(=O)(=O)CC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C26H30N4O4S/c1-25(2)7-5-17(6-8-25)21-14-19(26(24(28)32)9-11-35(33,34)12-10-26)4-3-18(21)13-22(31)23-29-16-20(15-27)30-23/h3-5,14,16H,6-13H2,1-2H3,(H2,28,32)(H,29,30)
InChIKeyJNSHYFIVXLGAHR-UHFFFAOYSA-N
XLogP3.23
TPSA146.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,1-dioxothiane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
CID 24874843
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide
CID 58994523
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1H-imidazole-2-carboxamide
CID 42610809
4-Cyano-1H-imidazole-2-carboxylic acid [4-(4-cyano-1,1-dioxo-hexahydro-1lambda6-thiopyran-4-yl)-2-(4,4-dimethyl-cyclohex-1-enyl)-phenyl]-amide
CID 58995017
2-[2-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 162005574
4-Cyano-1H-imidazole-2-carboxylic acid [2-cyclohex-1-enyl-4-(1,1-dioxo-hexahydro-1lambda6-thiopyran-4-yl)-phenyl]-amide
CID 11502751
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-1H-imidazole-2-carboxamide
CID 24874678
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-imidazole-2-carboxamide
CID 24874764
5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-diazinan-2-one
CID 58386905
2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
CID 58386917
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386919

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,1-dioxothiane-4-carboxamide?
The IUPAC name of 4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,1-dioxothiane-4-carboxamide (CID 158970224) is 4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for 4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for 4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,1-dioxothiane-4-carboxamide is CC1(C)CC=C(c2cc(C3(C(N)=O)CCS(=O)(=O)CC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,1-dioxothiane-4-carboxamide?
The InChIKey is JNSHYFIVXLGAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-25(2)7-5-17(6-8-25)21-14-19(26(24(28)32)9-11-35(33,34)12-10-26)4-3-18(21)13-22(31)23-29-16-20(15-27)30-23/h3-5,14,16H,6-13H2,1-2H3,(H2,28,32)(H,29,30).
What are the key properties of 4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,1-dioxothiane-4-carboxamide?
4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,1-dioxothiane-4-carboxamide has a molecular weight of 494.62 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 158970224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).