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

C19H18N4O6S — CID 2976492

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

2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 2976492) has the molecular formula C19H18N4O6S and a molecular weight of 430.44 g/mol. Its IUPAC name is 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
• PubChem CID: 2976492
• Molecular Formula: C19H18N4O6S
• Molecular Weight: 430.44 g/mol
• Exact Mass: 430.09
• IUPAC Name: 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
• SMILES: CCOc1ccccc1-c1nnc(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])o1
• InChI: InChI=1S/C19H18N4O6S/c1-3-28-16-7-5-4-6-13(16)18-21-22-19(29-18)30-11-17(24)20-14-9-8-12(27-2)10-15(14)23(25)26/h4-10H,3,11H2,1-2H3,(H,20,24)
• InChIKey: HWDXJLYBWDVIKB-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 129.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.44
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 2976492) is 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is CCOc1ccccc1-c1nnc(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])o1.

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

The InChIKey is HWDXJLYBWDVIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6S/c1-3-28-16-7-5-4-6-13(16)18-21-22-19(29-18)30-11-17(24)20-14-9-8-12(27-2)10-15(14)23(25)26/h4-10H,3,11H2,1-2H3,(H,20,24).

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

2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 430.44 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 2976492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).