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

C18H15ClN4O5S — CID 92645246

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

2-[[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 92645246) has the molecular formula C18H15ClN4O5S and a molecular weight of 434.86 g/mol. Its IUPAC name is 2-[[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 92645246
• Molecular Formula: C18H15ClN4O5S
• Molecular Weight: 434.86 g/mol
• Exact Mass: 434.05
• IUPAC Name: 2-[[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• SMILES: Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)o1
• InChI: InChI=1S/C18H15ClN4O5S/c1-11-8-12(19)2-7-15(11)27-9-17-21-22-18(28-17)29-10-16(24)20-13-3-5-14(6-4-13)23(25)26/h2-8H,9-10H2,1H3,(H,20,24)
• InChIKey: AEOBSBJQJRVGKW-UHFFFAOYSA-N
• XLogP: 4.25
• 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	434.86
LogP ≤ 5	4.25
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-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 92645246) is 2-[[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)o1.

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

The InChIKey is AEOBSBJQJRVGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O5S/c1-11-8-12(19)2-7-15(11)27-9-17-21-22-18(28-17)29-10-16(24)20-13-3-5-14(6-4-13)23(25)26/h2-8H,9-10H2,1H3,(H,20,24).

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

2-[[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 434.86 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 92645246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).