10-(3-chlorophenyl)-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

C26H30ClN3O2S — CID 22514793

About 10-(3-chlorophenyl)-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-(3-chlorophenyl)-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 22514793) has the molecular formula C26H30ClN3O2S and a molecular weight of 484.07 g/mol. Its IUPAC name is 10-(3-chlorophenyl)-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-(3-chlorophenyl)-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: 22514793
• Molecular Formula: C26H30ClN3O2S
• Molecular Weight: 484.07 g/mol
• Exact Mass: 483.17
• IUPAC Name: 10-(3-chlorophenyl)-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(c2cccc(Cl)c2)C3=O)s1
• InChI: InChI=1S/C26H30ClN3O2S/c1-4-20-13-21-23(33-20)14-22-24(31)30(19-7-5-6-17(27)12-19)26(3,15-29(21)22)25(32)28-18-10-8-16(2)9-11-18/h5-7,12-14,16,18H,4,8-11,15H2,1-3H3,(H,28,32)
• InChIKey: ZSYOFEONPLLKMY-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.07
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10-(3-chlorophenyl)-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-(3-chlorophenyl)-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 22514793) is 10-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-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(c2cccc(Cl)c2)C3=O)s1.

What is the InChIKey of 10-(3-chlorophenyl)-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 ZSYOFEONPLLKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O2S/c1-4-20-13-21-23(33-20)14-22-24(31)30(19-7-5-6-17(27)12-19)26(3,15-29(21)22)25(32)28-18-10-8-16(2)9-11-18/h5-7,12-14,16,18H,4,8-11,15H2,1-3H3,(H,28,32).

What are the key properties of 10-(3-chlorophenyl)-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-(3-chlorophenyl)-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 484.07 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3-chlorophenyl)-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 22514793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).