N-[4-[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]hexanamide

C23H25N3O3S — CID 7417360

About N-[4-[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]hexanamide

N-[4-[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]hexanamide (PubChem CID 7417360) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[4-[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]hexanamide.

Molecular Properties

• Compound Name: N-[4-[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]hexanamide
• PubChem CID: 7417360
• Molecular Formula: C23H25N3O3S
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.16
• IUPAC Name: N-[4-[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]hexanamide
• SMILES: CCCCCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccc(C)c3)o2)cc1
• InChI: InChI=1S/C23H25N3O3S/c1-3-4-5-9-21(28)24-19-12-10-17(11-13-19)20(27)15-30-23-26-25-22(29-23)18-8-6-7-16(2)14-18/h6-8,10-14H,3-5,9,15H2,1-2H3,(H,24,28)
• InChIKey: AJFAKIVIFWYWPT-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 85.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]hexanamide?

The IUPAC name of N-[4-[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]hexanamide (CID 7417360) is N-[4-[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]hexanamide.

What is the SMILES notation for N-[4-[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]hexanamide?

The canonical SMILES for N-[4-[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]hexanamide is CCCCCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccc(C)c3)o2)cc1.

What is the InChIKey of N-[4-[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]hexanamide?

The InChIKey is AJFAKIVIFWYWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-3-4-5-9-21(28)24-19-12-10-17(11-13-19)20(27)15-30-23-26-25-22(29-23)18-8-6-7-16(2)14-18/h6-8,10-14H,3-5,9,15H2,1-2H3,(H,24,28).

What are the key properties of N-[4-[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]hexanamide?

N-[4-[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]hexanamide has a molecular weight of 423.54 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]hexanamide is sourced from PubChem (CID 7417360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).