2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide

C22H15FN4O4S — CID 4291712

About 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide

2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide (PubChem CID 4291712) has the molecular formula C22H15FN4O4S and a molecular weight of 450.45 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide
• PubChem CID: 4291712
• Molecular Formula: C22H15FN4O4S
• Molecular Weight: 450.45 g/mol
• Exact Mass: 450.08
• IUPAC Name: 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide
• SMILES: O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C22H15FN4O4S/c23-17-7-1-16(2-8-17)21-25-26-22(31-21)32-13-20(28)24-18-9-3-14(4-10-18)15-5-11-19(12-6-15)27(29)30/h1-12H,13H2,(H,24,28)
• InChIKey: FCQHWRYBSVCABF-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 111.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.45
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
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 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide?

The IUPAC name of 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide (CID 4291712) is 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide.

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

The canonical SMILES for 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide is O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.

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

The InChIKey is FCQHWRYBSVCABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O4S/c23-17-7-1-16(2-8-17)21-25-26-22(31-21)32-13-20(28)24-18-9-3-14(4-10-18)15-5-11-19(12-6-15)27(29)30/h1-12H,13H2,(H,24,28).

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

2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide has a molecular weight of 450.45 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide is sourced from PubChem (CID 4291712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).