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

C18H16N4O6S — CID 3898640

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

N-(2-methoxy-4-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 3898640) has the molecular formula C18H16N4O6S and a molecular weight of 416.42 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-methoxy-4-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 3898640
• Molecular Formula: C18H16N4O6S
• Molecular Weight: 416.42 g/mol
• Exact Mass: 416.08
• IUPAC Name: N-(2-methoxy-4-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)o2)cc1
• InChI: InChI=1S/C18H16N4O6S/c1-26-13-6-3-11(4-7-13)17-20-21-18(28-17)29-10-16(23)19-14-8-5-12(22(24)25)9-15(14)27-2/h3-9H,10H2,1-2H3,(H,19,23)
• InChIKey: FWTYWGDSMFKVJW-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 129.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.42
LogP ≤ 5	3.39
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 N-(2-methoxy-4-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 3898640) is N-(2-methoxy-4-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)o2)cc1.

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

The InChIKey is FWTYWGDSMFKVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O6S/c1-26-13-6-3-11(4-7-13)17-20-21-18(28-17)29-10-16(23)19-14-8-5-12(22(24)25)9-15(14)27-2/h3-9H,10H2,1-2H3,(H,19,23).

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

N-(2-methoxy-4-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 416.42 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxy-4-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3898640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).