N-[4-[benzyl(methyl)amino]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C25H24N4O3S — CID 60536185

About N-[4-[benzyl(methyl)amino]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[4-[benzyl(methyl)amino]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 60536185) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[4-[benzyl(methyl)amino]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[benzyl(methyl)amino]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 60536185
• Molecular Formula: C25H24N4O3S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.16
• IUPAC Name: N-[4-[benzyl(methyl)amino]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)Nc3ccc(N(C)Cc4ccccc4)cc3)o2)cc1
• InChI: InChI=1S/C25H24N4O3S/c1-29(16-18-6-4-3-5-7-18)21-12-10-20(11-13-21)26-23(30)17-33-25-28-27-24(32-25)19-8-14-22(31-2)15-9-19/h3-15H,16-17H2,1-2H3,(H,26,30)
• InChIKey: YWKFMSNAJHMZJL-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[benzyl(methyl)amino]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-[benzyl(methyl)amino]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 60536185) is N-[4-[benzyl(methyl)amino]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-[benzyl(methyl)amino]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-[benzyl(methyl)amino]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)Nc3ccc(N(C)Cc4ccccc4)cc3)o2)cc1.

What is the InChIKey of N-[4-[benzyl(methyl)amino]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is YWKFMSNAJHMZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-29(16-18-6-4-3-5-7-18)21-12-10-20(11-13-21)26-23(30)17-33-25-28-27-24(32-25)19-8-14-22(31-2)15-9-19/h3-15H,16-17H2,1-2H3,(H,26,30).

What are the key properties of N-[4-[benzyl(methyl)amino]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

N-[4-[benzyl(methyl)amino]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 460.56 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[benzyl(methyl)amino]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 60536185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).