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

C20H20N4O6S — CID 92644824

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

2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide (PubChem CID 92644824) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
• PubChem CID: 92644824
• Molecular Formula: C20H20N4O6S
• Molecular Weight: 444.47 g/mol
• Exact Mass: 444.11
• IUPAC Name: 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
• SMILES: COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(COc2cc(C)cc(C)c2)o1
• InChI: InChI=1S/C20H20N4O6S/c1-12-6-13(2)8-15(7-12)29-10-19-22-23-20(30-19)31-11-18(25)21-16-5-4-14(24(26)27)9-17(16)28-3/h4-9H,10-11H2,1-3H3,(H,21,25)
• InChIKey: ZUVAYYXXBRBIGF-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 129.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.47
LogP ≤ 5	3.91
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-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide (CID 92644824) is 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(COc2cc(C)cc(C)c2)o1.

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

The InChIKey is ZUVAYYXXBRBIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c1-12-6-13(2)8-15(7-12)29-10-19-22-23-20(30-19)31-11-18(25)21-16-5-4-14(24(26)27)9-17(16)28-3/h4-9H,10-11H2,1-3H3,(H,21,25).

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

2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide has a molecular weight of 444.47 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2-methoxy-4-nitrophenyl)acetamide is sourced from PubChem (CID 92644824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).