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

C28H35N3O2S — CID 22514807

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

4-ethyl-11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-(2-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 22514807) has the molecular formula C28H35N3O2S and a molecular weight of 477.67 g/mol. Its IUPAC name is 4-ethyl-11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-(2-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: 4-ethyl-11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-(2-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 22514807
• Molecular Formula: C28H35N3O2S
• Molecular Weight: 477.67 g/mol
• Exact Mass: 477.24
• IUPAC Name: 4-ethyl-11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-(2-phenylethyl)-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(CCc2ccccc2)C3=O)s1
• InChI: InChI=1S/C28H35N3O2S/c1-4-22-16-23-25(34-22)17-24-26(32)31(15-14-20-8-6-5-7-9-20)28(3,18-30(23)24)27(33)29-21-12-10-19(2)11-13-21/h5-9,16-17,19,21H,4,10-15,18H2,1-3H3,(H,29,33)
• InChIKey: HGPZFEBQHXITQP-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.67
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-ethyl-11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-(2-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 22514807) is 4-ethyl-11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-(2-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

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

The canonical SMILES for 4-ethyl-11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-(2-phenylethyl)-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(CCc2ccccc2)C3=O)s1.

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

The InChIKey is HGPZFEBQHXITQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2S/c1-4-22-16-23-25(34-22)17-24-26(32)31(15-14-20-8-6-5-7-9-20)28(3,18-30(23)24)27(33)29-21-12-10-19(2)11-13-21/h5-9,16-17,19,21H,4,10-15,18H2,1-3H3,(H,29,33).

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

4-ethyl-11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-(2-phenylethyl)-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 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-(2-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 22514807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).