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

C27H33N3O2S — CID 22514612

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

N-(2,3-dimethylcyclohexyl)-10-(4-ethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 22514612) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-10-(4-ethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylcyclohexyl)-10-(4-ethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 22514612
• Molecular Formula: C27H33N3O2S
• Molecular Weight: 463.65 g/mol
• Exact Mass: 463.23
• IUPAC Name: N-(2,3-dimethylcyclohexyl)-10-(4-ethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: CCc1ccc(N2C(=O)c3cc4sccc4n3CC2(C)C(=O)NC2CCCC(C)C2C)cc1
• InChI: InChI=1S/C27H33N3O2S/c1-5-19-9-11-20(12-10-19)30-25(31)23-15-24-22(13-14-33-24)29(23)16-27(30,4)26(32)28-21-8-6-7-17(2)18(21)3/h9-15,17-18,21H,5-8,16H2,1-4H3,(H,28,32)
• InChIKey: YRAUIPWBYAIHER-UHFFFAOYSA-N
• XLogP: 5.63
• 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	463.65
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(2,3-dimethylcyclohexyl)-10-(4-ethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 22514612) is N-(2,3-dimethylcyclohexyl)-10-(4-ethylphenyl)-11-methyl-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 N-(2,3-dimethylcyclohexyl)-10-(4-ethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for N-(2,3-dimethylcyclohexyl)-10-(4-ethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CCc1ccc(N2C(=O)c3cc4sccc4n3CC2(C)C(=O)NC2CCCC(C)C2C)cc1.

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

The InChIKey is YRAUIPWBYAIHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2S/c1-5-19-9-11-20(12-10-19)30-25(31)23-15-24-22(13-14-33-24)29(23)16-27(30,4)26(32)28-21-8-6-7-17(2)18(21)3/h9-15,17-18,21H,5-8,16H2,1-4H3,(H,28,32).

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

N-(2,3-dimethylcyclohexyl)-10-(4-ethylphenyl)-11-methyl-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 463.65 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylcyclohexyl)-10-(4-ethylphenyl)-11-methyl-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 22514612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).