2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(3-methylbutylsulfanyl)propyl]acetamide

C23H34N2O2S2 — CID 20968887

About 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(3-methylbutylsulfanyl)propyl]acetamide

2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(3-methylbutylsulfanyl)propyl]acetamide (PubChem CID 20968887) has the molecular formula C23H34N2O2S2 and a molecular weight of 434.67 g/mol. Its IUPAC name is 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(3-methylbutylsulfanyl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(3-methylbutylsulfanyl)propyl]acetamide
• PubChem CID: 20968887
• Molecular Formula: C23H34N2O2S2
• Molecular Weight: 434.67 g/mol
• Exact Mass: 434.21
• IUPAC Name: 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(3-methylbutylsulfanyl)propyl]acetamide
• SMILES: CCc1ccc(-c2nc(CSCC(=O)NCCCSCCC(C)C)c(C)o2)cc1
• InChI: InChI=1S/C23H34N2O2S2/c1-5-19-7-9-20(10-8-19)23-25-21(18(4)27-23)15-29-16-22(26)24-12-6-13-28-14-11-17(2)3/h7-10,17H,5-6,11-16H2,1-4H3,(H,24,26)
• InChIKey: WQBAEABZGZOKKJ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.67
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(3-methylbutylsulfanyl)propyl]acetamide?

The IUPAC name of 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(3-methylbutylsulfanyl)propyl]acetamide (CID 20968887) is 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(3-methylbutylsulfanyl)propyl]acetamide.

What is the SMILES notation for 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(3-methylbutylsulfanyl)propyl]acetamide?

The canonical SMILES for 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(3-methylbutylsulfanyl)propyl]acetamide is CCc1ccc(-c2nc(CSCC(=O)NCCCSCCC(C)C)c(C)o2)cc1.

What is the InChIKey of 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(3-methylbutylsulfanyl)propyl]acetamide?

The InChIKey is WQBAEABZGZOKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2S2/c1-5-19-7-9-20(10-8-19)23-25-21(18(4)27-23)15-29-16-22(26)24-12-6-13-28-14-11-17(2)3/h7-10,17H,5-6,11-16H2,1-4H3,(H,24,26).

What are the key properties of 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(3-methylbutylsulfanyl)propyl]acetamide?

2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(3-methylbutylsulfanyl)propyl]acetamide has a molecular weight of 434.67 g/mol, XLogP of 5.73, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(3-methylbutylsulfanyl)propyl]acetamide is sourced from PubChem (CID 20968887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).