2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide

C28H35FN4O4S — CID 20860105

About 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide

2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide (PubChem CID 20860105) has the molecular formula C28H35FN4O4S and a molecular weight of 542.68 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide
• PubChem CID: 20860105
• Molecular Formula: C28H35FN4O4S
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.24
• IUPAC Name: 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide
• SMILES: COc1ccc(-c2nc(CSCC(=O)NCCCN3CCN(c4ccccc4F)CC3)c(C)o2)cc1OC
• InChI: InChI=1S/C28H35FN4O4S/c1-20-23(31-28(37-20)21-9-10-25(35-2)26(17-21)36-3)18-38-19-27(34)30-11-6-12-32-13-15-33(16-14-32)24-8-5-4-7-22(24)29/h4-5,7-10,17H,6,11-16,18-19H2,1-3H3,(H,30,34)
• InChIKey: GPIMPYZAPOSDLV-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 80.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide (CID 20860105) is 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide.

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

The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide is COc1ccc(-c2nc(CSCC(=O)NCCCN3CCN(c4ccccc4F)CC3)c(C)o2)cc1OC.

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

The InChIKey is GPIMPYZAPOSDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O4S/c1-20-23(31-28(37-20)21-9-10-25(35-2)26(17-21)36-3)18-38-19-27(34)30-11-6-12-32-13-15-33(16-14-32)24-8-5-4-7-22(24)29/h4-5,7-10,17H,6,11-16,18-19H2,1-3H3,(H,30,34).

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

2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide has a molecular weight of 542.68 g/mol, XLogP of 4.37, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide is sourced from PubChem (CID 20860105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).