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

C27H34N4O2S — CID 147223110

IUPAC2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC1(C)CC=C(c2cc(C(C)(C)N3CCS(=O)CC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H34N4O2S/c1-26(2)9-7-19(8-10-26)23-16-21(27(3,4)31-11-13-34(33)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)
InChIKeyCHLQWTHNLVYMHU-UHFFFAOYSA-N
MW478.66 g/mol
LogP4.60
Rot. Bonds6

About 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-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-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 147223110) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-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-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID147223110
Molecular FormulaC27H34N4O2S
Molecular Weight478.66 g/mol
Exact Mass478.24
IUPAC Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC1(C)CC=C(c2cc(C(C)(C)N3CCS(=O)CC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H34N4O2S/c1-26(2)9-7-19(8-10-26)23-16-21(27(3,4)31-11-13-34(33)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)
InChIKeyCHLQWTHNLVYMHU-UHFFFAOYSA-N
XLogP4.60
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-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-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 147223110) is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-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-oxo-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-oxo-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)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-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is CHLQWTHNLVYMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2S/c1-26(2)9-7-19(8-10-26)23-16-21(27(3,4)31-11-13-34(33)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-oxo-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-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 478.66 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 147223110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).