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

C19H18N4O5S — CID 92658703

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

2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 92658703) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
• PubChem CID: 92658703
• Molecular Formula: C19H18N4O5S
• Molecular Weight: 414.44 g/mol
• Exact Mass: 414.10
• IUPAC Name: 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
• SMILES: Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)o2)c1
• InChI: InChI=1S/C19H18N4O5S/c1-12-6-13(2)8-16(7-12)27-10-18-21-22-19(28-18)29-11-17(24)20-14-4-3-5-15(9-14)23(25)26/h3-9H,10-11H2,1-2H3,(H,20,24)
• InChIKey: RFWKYDLZFCNNAV-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 120.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.44
LogP ≤ 5	3.90
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-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (CID 92658703) is 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)o2)c1.

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

The InChIKey is RFWKYDLZFCNNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S/c1-12-6-13(2)8-16(7-12)27-10-18-21-22-19(28-18)29-11-17(24)20-14-4-3-5-15(9-14)23(25)26/h3-9H,10-11H2,1-2H3,(H,20,24).

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

2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 414.44 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 92658703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).