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

C28H35N3O2S — CID 22514806

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

10-(2,5-dimethylphenyl)-4-ethyl-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 22514806) has the molecular formula C28H35N3O2S and a molecular weight of 477.67 g/mol. Its IUPAC name is 10-(2,5-dimethylphenyl)-4-ethyl-11-methyl-N-(4-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-(2,5-dimethylphenyl)-4-ethyl-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 22514806
• Molecular Formula: C28H35N3O2S
• Molecular Weight: 477.67 g/mol
• Exact Mass: 477.24
• IUPAC Name: 10-(2,5-dimethylphenyl)-4-ethyl-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: CCc1cc2c(cc3n2CC(C)(C(=O)NC2CCC(C)CC2)N(c2cc(C)ccc2C)C3=O)s1
• InChI: InChI=1S/C28H35N3O2S/c1-6-21-14-23-25(34-21)15-24-26(32)31(22-13-18(3)7-10-19(22)4)28(5,16-30(23)24)27(33)29-20-11-8-17(2)9-12-20/h7,10,13-15,17,20H,6,8-9,11-12,16H2,1-5H3,(H,29,33)
• InChIKey: MCZZQUNPYBCHTA-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.67
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10-(2,5-dimethylphenyl)-4-ethyl-11-methyl-N-(4-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-(2,5-dimethylphenyl)-4-ethyl-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 22514806) is 10-(2,5-dimethylphenyl)-4-ethyl-11-methyl-N-(4-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-(2,5-dimethylphenyl)-4-ethyl-11-methyl-N-(4-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-(2,5-dimethylphenyl)-4-ethyl-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CCc1cc2c(cc3n2CC(C)(C(=O)NC2CCC(C)CC2)N(c2cc(C)ccc2C)C3=O)s1.

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

The InChIKey is MCZZQUNPYBCHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2S/c1-6-21-14-23-25(34-21)15-24-26(32)31(22-13-18(3)7-10-19(22)4)28(5,16-30(23)24)27(33)29-20-11-8-17(2)9-12-20/h7,10,13-15,17,20H,6,8-9,11-12,16H2,1-5H3,(H,29,33).

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

10-(2,5-dimethylphenyl)-4-ethyl-11-methyl-N-(4-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 477.67 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2,5-dimethylphenyl)-4-ethyl-11-methyl-N-(4-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 22514806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).