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

C23H18N4O4S — CID 3311376

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

2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide (PubChem CID 3311376) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide
• PubChem CID: 3311376
• Molecular Formula: C23H18N4O4S
• Molecular Weight: 446.49 g/mol
• Exact Mass: 446.10
• IUPAC Name: 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide
• SMILES: Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)o2)c1
• InChI: InChI=1S/C23H18N4O4S/c1-15-3-2-4-18(13-15)22-25-26-23(31-22)32-14-21(28)24-19-9-5-16(6-10-19)17-7-11-20(12-8-17)27(29)30/h2-13H,14H2,1H3,(H,24,28)
• InChIKey: IYYMKUVERWQVBW-UHFFFAOYSA-N
• XLogP: 5.35
• 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	446.49
LogP ≤ 5	5.35
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-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide?

The IUPAC name of 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide (CID 3311376) is 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide.

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

The canonical SMILES for 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide is Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)o2)c1.

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

The InChIKey is IYYMKUVERWQVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c1-15-3-2-4-18(13-15)22-25-26-23(31-22)32-14-21(28)24-19-9-5-16(6-10-19)17-7-11-20(12-8-17)27(29)30/h2-13H,14H2,1H3,(H,24,28).

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

2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide has a molecular weight of 446.49 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide is sourced from PubChem (CID 3311376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).