2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile

C27H34N4O3S — CID 157265615

IUPAC2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC1(C)CC=C(c2cc(C(C)(C)N3CCS(=O)(=O)CC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H34N4O3S/c1-26(2)9-7-19(8-10-26)23-16-21(27(3,4)31-11-13-35(33,34)14-12-31)6-5-20(23)15-24(32)25-29-18-22(17-28)30-25/h5-7,16,18H,8-15H2,1-4H3,(H,29,30)
InChIKeyAXYOQZBQTNUKFZ-UHFFFAOYSA-N
MW494.66 g/mol
LogP4.27
Rot. Bonds6

About 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile

2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 157265615) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID157265615
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC1(C)CC=C(c2cc(C(C)(C)N3CCS(=O)(=O)CC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H34N4O3S/c1-26(2)9-7-19(8-10-26)23-16-21(27(3,4)31-11-13-35(33,34)14-12-31)6-5-20(23)15-24(32)25-29-18-22(17-28)30-25/h5-7,16,18H,8-15H2,1-4H3,(H,29,30)
InChIKeyAXYOQZBQTNUKFZ-UHFFFAOYSA-N
XLogP4.27
TPSA106.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile with MolForge

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Related Compounds

2-[2-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 147357743
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfanylhexan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 159374180
2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetaldehyde
CID 158348416
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 158302499
ethyl 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetate
CID 157291860
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-ethyl-4-hydroxypiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 159071294
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386971
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 159488533
2-[2-[4-tert-butyl-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 159035745
2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
CID 157291856
[4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexyl] formate
CID 147558519
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
CID 24875223

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 157265615) is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile is CC1(C)CC=C(c2cc(C(C)(C)N3CCS(=O)(=O)CC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is AXYOQZBQTNUKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-26(2)9-7-19(8-10-26)23-16-21(27(3,4)31-11-13-35(33,34)14-12-31)6-5-20(23)15-24(32)25-29-18-22(17-28)30-25/h5-7,16,18H,8-15H2,1-4H3,(H,29,30).
What are the key properties of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 494.66 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 157265615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).