4-(4-methylphenyl)sulfanyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide

C23H27N3O2S — CID 43973570

About 4-(4-methylphenyl)sulfanyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide

4-(4-methylphenyl)sulfanyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide (PubChem CID 43973570) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfanyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(4-methylphenyl)sulfanyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
• PubChem CID: 43973570
• Molecular Formula: C23H27N3O2S
• Molecular Weight: 409.56 g/mol
• Exact Mass: 409.18
• IUPAC Name: 4-(4-methylphenyl)sulfanyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
• SMILES: Cc1ccc(SCCCC(=O)Nc2nnc(Cc3ccc(C(C)C)cc3)o2)cc1
• InChI: InChI=1S/C23H27N3O2S/c1-16(2)19-10-8-18(9-11-19)15-22-25-26-23(28-22)24-21(27)5-4-14-29-20-12-6-17(3)7-13-20/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,26,27)
• InChIKey: HVLQZLYHYXSHOS-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.56
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(4-methylphenyl)sulfanyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide (CID 43973570) is 4-(4-methylphenyl)sulfanyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide.

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

The canonical SMILES for 4-(4-methylphenyl)sulfanyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide is Cc1ccc(SCCCC(=O)Nc2nnc(Cc3ccc(C(C)C)cc3)o2)cc1.

What is the InChIKey of 4-(4-methylphenyl)sulfanyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide?

The InChIKey is HVLQZLYHYXSHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-16(2)19-10-8-18(9-11-19)15-22-25-26-23(28-22)24-21(27)5-4-14-29-20-12-6-17(3)7-13-20/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,26,27).

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

4-(4-methylphenyl)sulfanyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide has a molecular weight of 409.56 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylphenyl)sulfanyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide is sourced from PubChem (CID 43973570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).