N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide

C23H30N2O3S — CID 4174347

About N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide (PubChem CID 4174347) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
• PubChem CID: 4174347
• Molecular Formula: C23H30N2O3S
• Molecular Weight: 414.57 g/mol
• Exact Mass: 414.20
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
• SMILES: CCOc1ccc(-c2nc(CSCC(=O)NCCC3=CCCCC3)c(C)o2)cc1
• InChI: InChI=1S/C23H30N2O3S/c1-3-27-20-11-9-19(10-12-20)23-25-21(17(2)28-23)15-29-16-22(26)24-14-13-18-7-5-4-6-8-18/h7,9-12H,3-6,8,13-16H2,1-2H3,(H,24,26)
• InChIKey: BDZAGJPVAPXUQW-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.57
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide (CID 4174347) is N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide.

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

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide is CCOc1ccc(-c2nc(CSCC(=O)NCCC3=CCCCC3)c(C)o2)cc1.

What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide?

The InChIKey is BDZAGJPVAPXUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-3-27-20-11-9-19(10-12-20)23-25-21(17(2)28-23)15-29-16-22(26)24-14-13-18-7-5-4-6-8-18/h7,9-12H,3-6,8,13-16H2,1-2H3,(H,24,26).

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

N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide has a molecular weight of 414.57 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide is sourced from PubChem (CID 4174347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).