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

C23H16F3N5O2S — CID 43033353

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

N-[(E)-benzylideneamino]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 43033353) has the molecular formula C23H16F3N5O2S and a molecular weight of 483.48 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-benzylideneamino]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 43033353
• Molecular Formula: C23H16F3N5O2S
• Molecular Weight: 483.48 g/mol
• Exact Mass: 483.10
• IUPAC Name: N-[(E)-benzylideneamino]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(CSc1nnc(-c2cccnc2)o1)N(/N=C/c1ccccc1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H16F3N5O2S/c24-23(25,26)18-9-4-10-19(12-18)31(28-13-16-6-2-1-3-7-16)20(32)15-34-22-30-29-21(33-22)17-8-5-11-27-14-17/h1-14H,15H2/b28-13+
• InChIKey: ZGKDGABAKZDNGL-XODNFHPESA-N
• XLogP: 5.31
• TPSA: 84.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.48
LogP ≤ 5	5.31
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-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of N-[(E)-benzylideneamino]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 43033353) is N-[(E)-benzylideneamino]-2-[(5-pyridin-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-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for N-[(E)-benzylideneamino]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nnc(-c2cccnc2)o1)N(/N=C/c1ccccc1)c1cccc(C(F)(F)F)c1.

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

The InChIKey is ZGKDGABAKZDNGL-XODNFHPESA-N. The full InChI is InChI=1S/C23H16F3N5O2S/c24-23(25,26)18-9-4-10-19(12-18)31(28-13-16-6-2-1-3-7-16)20(32)15-34-22-30-29-21(33-22)17-8-5-11-27-14-17/h1-14H,15H2/b28-13+.

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

N-[(E)-benzylideneamino]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 483.48 g/mol, XLogP of 5.31, 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-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 43033353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).