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

C18H16N4O5S — CID 9067438

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

2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide (PubChem CID 9067438) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
• PubChem CID: 9067438
• Molecular Formula: C18H16N4O5S
• Molecular Weight: 400.42 g/mol
• Exact Mass: 400.08
• IUPAC Name: 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
• SMILES: COc1cccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3[N+](=O)[O-])o2)c1
• InChI: InChI=1S/C18H16N4O5S/c1-11-6-7-14(15(8-11)22(24)25)19-16(23)10-28-18-21-20-17(27-18)12-4-3-5-13(9-12)26-2/h3-9H,10H2,1-2H3,(H,19,23)
• InChIKey: QKDLOJDMBWSANJ-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 120.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.42
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide (CID 9067438) is 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide is COc1cccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3[N+](=O)[O-])o2)c1.

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

The InChIKey is QKDLOJDMBWSANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S/c1-11-6-7-14(15(8-11)22(24)25)19-16(23)10-28-18-21-20-17(27-18)12-4-3-5-13(9-12)26-2/h3-9H,10H2,1-2H3,(H,19,23).

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

2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide has a molecular weight of 400.42 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 9067438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).