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

C27H35N5O3S — CID 58994523

About 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

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 (PubChem CID 58994523) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58994523
• Molecular Formula: C27H35N5O3S
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.25
• IUPAC Name: 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
• SMILES: CC1(C)CC=C(c2cc(C(C)(C)CN3CCS(=O)(=O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
• InChI: InChI=1S/C27H35N5O3S/c1-26(2)9-7-19(8-10-26)22-15-20(27(3,4)18-32-11-13-36(34,35)14-12-32)5-6-23(22)31-25(33)24-29-17-21(16-28)30-24/h5-7,15,17H,8-14,18H2,1-4H3,(H,29,30)(H,31,33)
• InChIKey: SREKLVZBGOOWFZ-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 118.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)CC=C(c2cc(C(C)(C)CN3CCS(=O)(=O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.

What is the InChIKey of 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?

The InChIKey is SREKLVZBGOOWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-26(2)9-7-19(8-10-26)22-15-20(27(3,4)18-32-11-13-36(34,35)14-12-32)5-6-23(22)31-25(33)24-29-17-21(16-28)30-24/h5-7,15,17H,8-14,18H2,1-4H3,(H,29,30)(H,31,33).

What are the key properties of 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?

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 has a molecular weight of 509.68 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 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-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).