(11R)-11-methyl-N-[(1S,2S)-2-methylcyclohexyl]-10-[(2-methylphenyl)methyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C26H31N3O2S — CID 92737262

About (11R)-11-methyl-N-[(1S,2S)-2-methylcyclohexyl]-10-[(2-methylphenyl)methyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

(11R)-11-methyl-N-[(1S,2S)-2-methylcyclohexyl]-10-[(2-methylphenyl)methyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 92737262) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is (11R)-11-methyl-N-[(1S,2S)-2-methylcyclohexyl]-10-[(2-methylphenyl)methyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: (11R)-11-methyl-N-[(1S,2S)-2-methylcyclohexyl]-10-[(2-methylphenyl)methyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 92737262
• Molecular Formula: C26H31N3O2S
• Molecular Weight: 449.62 g/mol
• Exact Mass: 449.21
• IUPAC Name: (11R)-11-methyl-N-[(1S,2S)-2-methylcyclohexyl]-10-[(2-methylphenyl)methyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: Cc1ccccc1CN1C(=O)c2cc3sccc3n2C[C@]1(C)C(=O)N[C@H]1CCCC[C@@H]1C
• InChI: InChI=1S/C26H31N3O2S/c1-17-8-4-6-10-19(17)15-29-24(30)22-14-23-21(12-13-32-23)28(22)16-26(29,3)25(31)27-20-11-7-5-9-18(20)2/h4,6,8,10,12-14,18,20H,5,7,9,11,15-16H2,1-3H3,(H,27,31)/t18-,20-,26+/m0/s1
• InChIKey: RUUJVLVZKWBQPL-STTRJGPESA-N
• XLogP: 5.12
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.62
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (11R)-11-methyl-N-[(1S,2S)-2-methylcyclohexyl]-10-[(2-methylphenyl)methyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of (11R)-11-methyl-N-[(1S,2S)-2-methylcyclohexyl]-10-[(2-methylphenyl)methyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 92737262) is (11R)-11-methyl-N-[(1S,2S)-2-methylcyclohexyl]-10-[(2-methylphenyl)methyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

What is the SMILES notation for (11R)-11-methyl-N-[(1S,2S)-2-methylcyclohexyl]-10-[(2-methylphenyl)methyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for (11R)-11-methyl-N-[(1S,2S)-2-methylcyclohexyl]-10-[(2-methylphenyl)methyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is Cc1ccccc1CN1C(=O)c2cc3sccc3n2C[C@]1(C)C(=O)N[C@H]1CCCC[C@@H]1C.

What is the InChIKey of (11R)-11-methyl-N-[(1S,2S)-2-methylcyclohexyl]-10-[(2-methylphenyl)methyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The InChIKey is RUUJVLVZKWBQPL-STTRJGPESA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-17-8-4-6-10-19(17)15-29-24(30)22-14-23-21(12-13-32-23)28(22)16-26(29,3)25(31)27-20-11-7-5-9-18(20)2/h4,6,8,10,12-14,18,20H,5,7,9,11,15-16H2,1-3H3,(H,27,31)/t18-,20-,26+/m0/s1.

What are the key properties of (11R)-11-methyl-N-[(1S,2S)-2-methylcyclohexyl]-10-[(2-methylphenyl)methyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

(11R)-11-methyl-N-[(1S,2S)-2-methylcyclohexyl]-10-[(2-methylphenyl)methyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 449.62 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-11-methyl-N-[(1S,2S)-2-methylcyclohexyl]-10-[(2-methylphenyl)methyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 92737262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).