N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C26H22FN3O4S — CID 171354193

About N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 171354193) has the molecular formula C26H22FN3O4S and a molecular weight of 491.54 g/mol. Its IUPAC name is N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 171354193
• Molecular Formula: C26H22FN3O4S
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.13
• IUPAC Name: N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: COc1cc(/C=C/c2ccc(NC(=O)CSc3nnc(-c4ccccc4F)o3)cc2)cc(OC)c1
• InChI: InChI=1S/C26H22FN3O4S/c1-32-20-13-18(14-21(15-20)33-2)8-7-17-9-11-19(12-10-17)28-24(31)16-35-26-30-29-25(34-26)22-5-3-4-6-23(22)27/h3-15H,16H2,1-2H3,(H,28,31)/b8-7+
• InChIKey: MHRSZBRXAOSVDH-BQYQJAHWSA-N
• XLogP: 5.79
• TPSA: 86.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 171354193) is N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1cc(/C=C/c2ccc(NC(=O)CSc3nnc(-c4ccccc4F)o3)cc2)cc(OC)c1.

What is the InChIKey of N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is MHRSZBRXAOSVDH-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H22FN3O4S/c1-32-20-13-18(14-21(15-20)33-2)8-7-17-9-11-19(12-10-17)28-24(31)16-35-26-30-29-25(34-26)22-5-3-4-6-23(22)27/h3-15H,16H2,1-2H3,(H,28,31)/b8-7+.

What are the key properties of N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 491.54 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 171354193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).