N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide

C30H34N4OS — CID 92668537

About N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide (PubChem CID 92668537) has the molecular formula C30H34N4OS and a molecular weight of 498.70 g/mol. Its IUPAC name is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
• PubChem CID: 92668537
• Molecular Formula: C30H34N4OS
• Molecular Weight: 498.70 g/mol
• Exact Mass: 498.25
• IUPAC Name: N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
• SMILES: Cc1cccc(Cn2c(SCc3ccc(C(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)cc3)nc3ccncc32)c1
• InChI: InChI=1S/C30H34N4OS/c1-20-6-4-8-24(16-20)18-34-28-17-31-15-14-27(28)33-30(34)36-19-23-10-12-25(13-11-23)29(35)32-26-9-5-7-21(2)22(26)3/h4,6,8,10-17,21-22,26H,5,7,9,18-19H2,1-3H3,(H,32,35)/t21-,22+,26+/m0/s1
• InChIKey: RBFOQHTZSWJCFK-VVZHRXSXSA-N
• XLogP: 6.63
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.70
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide?

The IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide (CID 92668537) is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide.

What is the SMILES notation for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide?

The canonical SMILES for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide is Cc1cccc(Cn2c(SCc3ccc(C(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)cc3)nc3ccncc32)c1.

What is the InChIKey of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide?

The InChIKey is RBFOQHTZSWJCFK-VVZHRXSXSA-N. The full InChI is InChI=1S/C30H34N4OS/c1-20-6-4-8-24(16-20)18-34-28-17-31-15-14-27(28)33-30(34)36-19-23-10-12-25(13-11-23)29(35)32-26-9-5-7-21(2)22(26)3/h4,6,8,10-17,21-22,26H,5,7,9,18-19H2,1-3H3,(H,32,35)/t21-,22+,26+/m0/s1.

What are the key properties of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide?

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide has a molecular weight of 498.70 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 92668537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).