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

C20H18Cl2FN3O3S — CID 126020030

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

2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-fluoro-2-methylphenyl)acetamide (PubChem CID 126020030) has the molecular formula C20H18Cl2FN3O3S and a molecular weight of 470.35 g/mol. Its IUPAC name is 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-fluoro-2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-fluoro-2-methylphenyl)acetamide
• PubChem CID: 126020030
• Molecular Formula: C20H18Cl2FN3O3S
• Molecular Weight: 470.35 g/mol
• Exact Mass: 469.04
• IUPAC Name: 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-fluoro-2-methylphenyl)acetamide
• SMILES: Cc1c(F)cccc1NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1
• InChI: InChI=1S/C20H18Cl2FN3O3S/c1-12-15(23)4-2-5-16(12)24-18(27)11-30-20-26-25-19(29-20)6-3-9-28-17-8-7-13(21)10-14(17)22/h2,4-5,7-8,10H,3,6,9,11H2,1H3,(H,24,27)
• InChIKey: KKSZASZYBMXWQF-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.35
LogP ≤ 5	5.57
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-(3-fluoro-2-methylphenyl)acetamide?

The IUPAC name of 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-fluoro-2-methylphenyl)acetamide (CID 126020030) is 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-fluoro-2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-fluoro-2-methylphenyl)acetamide is Cc1c(F)cccc1NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1.

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

The InChIKey is KKSZASZYBMXWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FN3O3S/c1-12-15(23)4-2-5-16(12)24-18(27)11-30-20-26-25-19(29-20)6-3-9-28-17-8-7-13(21)10-14(17)22/h2,4-5,7-8,10H,3,6,9,11H2,1H3,(H,24,27).

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

2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-fluoro-2-methylphenyl)acetamide has a molecular weight of 470.35 g/mol, XLogP of 5.57, 9 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-(3-fluoro-2-methylphenyl)acetamide is sourced from PubChem (CID 126020030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).