(11R)-N-cyclohexyl-11-methyl-10-(3-methylsulfanylphenyl)-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide

C24H27N3O2S2 — CID 95055704

About (11R)-N-cyclohexyl-11-methyl-10-(3-methylsulfanylphenyl)-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide

(11R)-N-cyclohexyl-11-methyl-10-(3-methylsulfanylphenyl)-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (PubChem CID 95055704) has the molecular formula C24H27N3O2S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is (11R)-N-cyclohexyl-11-methyl-10-(3-methylsulfanylphenyl)-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: (11R)-N-cyclohexyl-11-methyl-10-(3-methylsulfanylphenyl)-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
• PubChem CID: 95055704
• Molecular Formula: C24H27N3O2S2
• Molecular Weight: 453.63 g/mol
• Exact Mass: 453.15
• IUPAC Name: (11R)-N-cyclohexyl-11-methyl-10-(3-methylsulfanylphenyl)-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
• SMILES: CSc1cccc(N2C(=O)c3cc4ccsc4n3C[C@]2(C)C(=O)NC2CCCCC2)c1
• InChI: InChI=1S/C24H27N3O2S2/c1-24(23(29)25-17-7-4-3-5-8-17)15-26-20(13-16-11-12-31-22(16)26)21(28)27(24)18-9-6-10-19(14-18)30-2/h6,9-14,17H,3-5,7-8,15H2,1-2H3,(H,25,29)/t24-/m1/s1
• InChIKey: XVXAYHMYXAFGHI-XMMPIXPASA-N
• XLogP: 5.29
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.63
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (11R)-N-cyclohexyl-11-methyl-10-(3-methylsulfanylphenyl)-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

The IUPAC name of (11R)-N-cyclohexyl-11-methyl-10-(3-methylsulfanylphenyl)-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (CID 95055704) is (11R)-N-cyclohexyl-11-methyl-10-(3-methylsulfanylphenyl)-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide.

What is the SMILES notation for (11R)-N-cyclohexyl-11-methyl-10-(3-methylsulfanylphenyl)-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

The canonical SMILES for (11R)-N-cyclohexyl-11-methyl-10-(3-methylsulfanylphenyl)-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide is CSc1cccc(N2C(=O)c3cc4ccsc4n3C[C@]2(C)C(=O)NC2CCCCC2)c1.

What is the InChIKey of (11R)-N-cyclohexyl-11-methyl-10-(3-methylsulfanylphenyl)-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

The InChIKey is XVXAYHMYXAFGHI-XMMPIXPASA-N. The full InChI is InChI=1S/C24H27N3O2S2/c1-24(23(29)25-17-7-4-3-5-8-17)15-26-20(13-16-11-12-31-22(16)26)21(28)27(24)18-9-6-10-19(14-18)30-2/h6,9-14,17H,3-5,7-8,15H2,1-2H3,(H,25,29)/t24-/m1/s1.

What are the key properties of (11R)-N-cyclohexyl-11-methyl-10-(3-methylsulfanylphenyl)-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

(11R)-N-cyclohexyl-11-methyl-10-(3-methylsulfanylphenyl)-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide has a molecular weight of 453.63 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-N-cyclohexyl-11-methyl-10-(3-methylsulfanylphenyl)-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide is sourced from PubChem (CID 95055704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).