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

C19H16Cl2N4O5S — CID 126017225

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

2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 126017225) has the molecular formula C19H16Cl2N4O5S and a molecular weight of 483.33 g/mol. Its IUPAC name is 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 126017225
• Molecular Formula: C19H16Cl2N4O5S
• Molecular Weight: 483.33 g/mol
• Exact Mass: 482.02
• IUPAC Name: 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• SMILES: O=C(CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C19H16Cl2N4O5S/c20-12-3-8-16(15(21)10-12)29-9-1-2-18-23-24-19(30-18)31-11-17(26)22-13-4-6-14(7-5-13)25(27)28/h3-8,10H,1-2,9,11H2,(H,22,26)
• InChIKey: CXILNMPTEKVULQ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 120.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.33
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 126017225) is 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is O=C(CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1)Nc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is CXILNMPTEKVULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O5S/c20-12-3-8-16(15(21)10-12)29-9-1-2-18-23-24-19(30-18)31-11-17(26)22-13-4-6-14(7-5-13)25(27)28/h3-8,10H,1-2,9,11H2,(H,22,26).

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

2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 483.33 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 126017225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).