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

C24H19ClN4O4S — CID 3128711

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

N-[(4-chlorophenyl)methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 3128711) has the molecular formula C24H19ClN4O4S and a molecular weight of 494.96 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 3128711
• Molecular Formula: C24H19ClN4O4S
• Molecular Weight: 494.96 g/mol
• Exact Mass: 494.08
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• SMILES: Cc1cccc(-c2nnc(SCC(=O)N(Cc3ccc(Cl)cc3)c3ccc([N+](=O)[O-])cc3)o2)c1
• InChI: InChI=1S/C24H19ClN4O4S/c1-16-3-2-4-18(13-16)23-26-27-24(33-23)34-15-22(30)28(14-17-5-7-19(25)8-6-17)20-9-11-21(12-10-20)29(31)32/h2-13H,14-15H2,1H3
• InChIKey: LBEASIHFOKZSMA-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 102.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.96
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 3128711) is N-[(4-chlorophenyl)methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

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

The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is Cc1cccc(-c2nnc(SCC(=O)N(Cc3ccc(Cl)cc3)c3ccc([N+](=O)[O-])cc3)o2)c1.

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

The InChIKey is LBEASIHFOKZSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O4S/c1-16-3-2-4-18(13-16)23-26-27-24(33-23)34-15-22(30)28(14-17-5-7-19(25)8-6-17)20-9-11-21(12-10-20)29(31)32/h2-13H,14-15H2,1H3.

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

N-[(4-chlorophenyl)methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 494.96 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 3128711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).