11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C28H35N3O3S — CID 46271472

About 11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 46271472) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is 11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: 11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 46271472
• Molecular Formula: C28H35N3O3S
• Molecular Weight: 493.67 g/mol
• Exact Mass: 493.24
• IUPAC Name: 11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: CC1CCC(NC(=O)C2(C)Cn3c(cc4sccc43)C(=O)N2Cc2ccc(OC(C)C)cc2)CC1
• InChI: InChI=1S/C28H35N3O3S/c1-18(2)34-22-11-7-20(8-12-22)16-31-26(32)24-15-25-23(13-14-35-25)30(24)17-28(31,4)27(33)29-21-9-5-19(3)6-10-21/h7-8,11-15,18-19,21H,5-6,9-10,16-17H2,1-4H3,(H,29,33)
• InChIKey: NLOQTUIUBDYSOW-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.67
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of 11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 46271472) is 11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

What is the SMILES notation for 11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for 11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CC1CCC(NC(=O)C2(C)Cn3c(cc4sccc43)C(=O)N2Cc2ccc(OC(C)C)cc2)CC1.

What is the InChIKey of 11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The InChIKey is NLOQTUIUBDYSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3S/c1-18(2)34-22-11-7-20(8-12-22)16-31-26(32)24-15-25-23(13-14-35-25)30(24)17-28(31,4)27(33)29-21-9-5-19(3)6-10-21/h7-8,11-15,18-19,21H,5-6,9-10,16-17H2,1-4H3,(H,29,33).

What are the key properties of 11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 493.67 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 46271472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).