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

C26H25N3O3S — CID 30926955

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

N-benzyl-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 30926955) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-benzyl-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
• PubChem CID: 30926955
• Molecular Formula: C26H25N3O3S
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.16
• IUPAC Name: N-benzyl-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
• SMILES: COc1ccc(Cc2nnc(SCC(=O)N(Cc3ccccc3)c3cccc(C)c3)o2)cc1
• InChI: InChI=1S/C26H25N3O3S/c1-19-7-6-10-22(15-19)29(17-21-8-4-3-5-9-21)25(30)18-33-26-28-27-24(32-26)16-20-11-13-23(31-2)14-12-20/h3-15H,16-18H2,1-2H3
• InChIKey: WHGRUDCMDWCVGI-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 68.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 30926955) is N-benzyl-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for N-benzyl-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide is COc1ccc(Cc2nnc(SCC(=O)N(Cc3ccccc3)c3cccc(C)c3)o2)cc1.

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

The InChIKey is WHGRUDCMDWCVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-19-7-6-10-22(15-19)29(17-21-8-4-3-5-9-21)25(30)18-33-26-28-27-24(32-26)16-20-11-13-23(31-2)14-12-20/h3-15H,16-18H2,1-2H3.

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

N-benzyl-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 459.57 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 30926955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).