N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide

C27H36N4O5S — CID 143631969

About N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide

N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide (PubChem CID 143631969) has the molecular formula C27H36N4O5S and a molecular weight of 528.68 g/mol. Its IUPAC name is N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
• PubChem CID: 143631969
• Molecular Formula: C27H36N4O5S
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.24
• IUPAC Name: N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
• SMILES: COc1cc(C)c(S(=O)N(C)CCOCC(=O)N(C)Cc2ccc(OCCn3ccnc3)cc2)c(C)c1
• InChI: InChI=1S/C27H36N4O5S/c1-21-16-25(34-5)17-22(2)27(21)37(33)30(4)12-14-35-19-26(32)29(3)18-23-6-8-24(9-7-23)36-15-13-31-11-10-28-20-31/h6-11,16-17,20H,12-15,18-19H2,1-5H3
• InChIKey: ZQFXNEUHFQOYSV-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 86.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide?

The IUPAC name of N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide (CID 143631969) is N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide.

What is the SMILES notation for N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide?

The canonical SMILES for N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide is COc1cc(C)c(S(=O)N(C)CCOCC(=O)N(C)Cc2ccc(OCCn3ccnc3)cc2)c(C)c1.

What is the InChIKey of N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide?

The InChIKey is ZQFXNEUHFQOYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5S/c1-21-16-25(34-5)17-22(2)27(21)37(33)30(4)12-14-35-19-26(32)29(3)18-23-6-8-24(9-7-23)36-15-13-31-11-10-28-20-31/h6-11,16-17,20H,12-15,18-19H2,1-5H3.

What are the key properties of N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide?

N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide has a molecular weight of 528.68 g/mol, XLogP of 3.22, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide is sourced from PubChem (CID 143631969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).