2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide

C21H21Cl2N3O3S — CID 126024127

About 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide

2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (PubChem CID 126024127) has the molecular formula C21H21Cl2N3O3S and a molecular weight of 466.39 g/mol. Its IUPAC name is 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
• PubChem CID: 126024127
• Molecular Formula: C21H21Cl2N3O3S
• Molecular Weight: 466.39 g/mol
• Exact Mass: 465.07
• IUPAC Name: 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
• SMILES: CCc1ccc(NC(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)o2)cc1
• InChI: InChI=1S/C21H21Cl2N3O3S/c1-2-14-5-8-16(9-6-14)24-19(27)13-30-21-26-25-20(29-21)4-3-11-28-18-10-7-15(22)12-17(18)23/h5-10,12H,2-4,11,13H2,1H3,(H,24,27)
• InChIKey: SAWNSHSCLWITJG-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.39
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?

The IUPAC name of 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (CID 126024127) is 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.

What is the SMILES notation for 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?

The canonical SMILES for 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)o2)cc1.

What is the InChIKey of 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?

The InChIKey is SAWNSHSCLWITJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3S/c1-2-14-5-8-16(9-6-14)24-19(27)13-30-21-26-25-20(29-21)4-3-11-28-18-10-7-15(22)12-17(18)23/h5-10,12H,2-4,11,13H2,1H3,(H,24,27).

What are the key properties of 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?

2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide has a molecular weight of 466.39 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 126024127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).