2-[[5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide

C22H25FN4O3S — CID 24573644

About 2-[[5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide

2-[[5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide (PubChem CID 24573644) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[[5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
• PubChem CID: 24573644
• Molecular Formula: C22H25FN4O3S
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.16
• IUPAC Name: 2-[[5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
• SMILES: CC(Oc1ccc(F)cc1)c1nnc(SCC(=O)NCCCN(C)c2ccccc2)o1
• InChI: InChI=1S/C22H25FN4O3S/c1-16(29-19-11-9-17(23)10-12-19)21-25-26-22(30-21)31-15-20(28)24-13-6-14-27(2)18-7-4-3-5-8-18/h3-5,7-12,16H,6,13-15H2,1-2H3,(H,24,28)
• InChIKey: UCDBXWDWEQQXJK-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide (CID 24573644) is 2-[[5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide.

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

The canonical SMILES for 2-[[5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide is CC(Oc1ccc(F)cc1)c1nnc(SCC(=O)NCCCN(C)c2ccccc2)o1.

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

The InChIKey is UCDBXWDWEQQXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c1-16(29-19-11-9-17(23)10-12-19)21-25-26-22(30-21)31-15-20(28)24-13-6-14-27(2)18-7-4-3-5-8-18/h3-5,7-12,16H,6,13-15H2,1-2H3,(H,24,28).

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

2-[[5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide has a molecular weight of 444.53 g/mol, XLogP of 4.08, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide is sourced from PubChem (CID 24573644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).