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

C26H31N3O3S — CID 50756266

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

10-[(3-methoxyphenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 50756266) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 10-[(3-methoxyphenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: 10-[(3-methoxyphenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 50756266
• Molecular Formula: C26H31N3O3S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.21
• IUPAC Name: 10-[(3-methoxyphenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: COc1cccc(CN2C(=O)c3cc4sccc4n3CC2(C)C(=O)NC2CCCCC2C)c1
• InChI: InChI=1S/C26H31N3O3S/c1-17-7-4-5-10-20(17)27-25(31)26(2)16-28-21-11-12-33-23(21)14-22(28)24(30)29(26)15-18-8-6-9-19(13-18)32-3/h6,8-9,11-14,17,20H,4-5,7,10,15-16H2,1-3H3,(H,27,31)
• InChIKey: AFJKSSHZPJQUCW-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 10-[(3-methoxyphenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 50756266) is 10-[(3-methoxyphenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-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 10-[(3-methoxyphenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for 10-[(3-methoxyphenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is COc1cccc(CN2C(=O)c3cc4sccc4n3CC2(C)C(=O)NC2CCCCC2C)c1.

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

The InChIKey is AFJKSSHZPJQUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-17-7-4-5-10-20(17)27-25(31)26(2)16-28-21-11-12-33-23(21)14-22(28)24(30)29(26)15-18-8-6-9-19(13-18)32-3/h6,8-9,11-14,17,20H,4-5,7,10,15-16H2,1-3H3,(H,27,31).

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

10-[(3-methoxyphenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-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 465.62 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(3-methoxyphenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-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 50756266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).