N-[(E)-benzylideneamino]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C23H17F3N4O3S — CID 43033343

About N-[(E)-benzylideneamino]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

N-[(E)-benzylideneamino]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 43033343) has the molecular formula C23H17F3N4O3S and a molecular weight of 486.48 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-benzylideneamino]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 43033343
• Molecular Formula: C23H17F3N4O3S
• Molecular Weight: 486.48 g/mol
• Exact Mass: 486.10
• IUPAC Name: N-[(E)-benzylideneamino]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: Cc1occc1-c1nnc(SCC(=O)N(/N=C/c2ccccc2)c2cccc(C(F)(F)F)c2)o1
• InChI: InChI=1S/C23H17F3N4O3S/c1-15-19(10-11-32-15)21-28-29-22(33-21)34-14-20(31)30(27-13-16-6-3-2-4-7-16)18-9-5-8-17(12-18)23(24,25)26/h2-13H,14H2,1H3/b27-13+
• InChIKey: JNRRIUYYYZDYIU-UVHMKAGCSA-N
• XLogP: 5.82
• TPSA: 84.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.48
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(E)-benzylideneamino]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 43033343) is N-[(E)-benzylideneamino]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for N-[(E)-benzylideneamino]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1occc1-c1nnc(SCC(=O)N(/N=C/c2ccccc2)c2cccc(C(F)(F)F)c2)o1.

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

The InChIKey is JNRRIUYYYZDYIU-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H17F3N4O3S/c1-15-19(10-11-32-15)21-28-29-22(33-21)34-14-20(31)30(27-13-16-6-3-2-4-7-16)18-9-5-8-17(12-18)23(24,25)26/h2-13H,14H2,1H3/b27-13+.

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

N-[(E)-benzylideneamino]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 486.48 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-benzylideneamino]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 43033343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).