2-[(4E)-4-[(4-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide

C25H24BrN6O3S+ — CID 53295281

About 2-[(4E)-4-[(4-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide

2-[(4E)-4-[(4-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide (PubChem CID 53295281) has the molecular formula C25H24BrN6O3S+ and a molecular weight of 568.48 g/mol. Its IUPAC name is 2-[(4E)-4-[(4-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[(4-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide
• PubChem CID: 53295281
• Molecular Formula: C25H24BrN6O3S+
• Molecular Weight: 568.48 g/mol
• Exact Mass: 567.08
• IUPAC Name: 2-[(4E)-4-[(4-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide
• SMILES: O=C(CSC1=N/C(=C/c2ccc(Br)cc2)C(=O)N1c1ccccc1)Nc1c[n+](N2CCCCC2)no1
• InChI: InChI=1S/C25H23BrN6O3S/c26-19-11-9-18(10-12-19)15-21-24(34)32(20-7-3-1-4-8-20)25(27-21)36-17-22(33)28-23-16-31(29-35-23)30-13-5-2-6-14-30/h1,3-4,7-12,15-16H,2,5-6,13-14,17H2/p+1/b21-15+
• InChIKey: BYGBPXHEBSOYEB-RCCKNPSSSA-O
• XLogP: 3.96
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.48
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[(4-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide?

The IUPAC name of 2-[(4E)-4-[(4-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide (CID 53295281) is 2-[(4E)-4-[(4-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide.

What is the SMILES notation for 2-[(4E)-4-[(4-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide?

The canonical SMILES for 2-[(4E)-4-[(4-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide is O=C(CSC1=N/C(=C/c2ccc(Br)cc2)C(=O)N1c1ccccc1)Nc1c[n+](N2CCCCC2)no1.

What is the InChIKey of 2-[(4E)-4-[(4-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide?

The InChIKey is BYGBPXHEBSOYEB-RCCKNPSSSA-O. The full InChI is InChI=1S/C25H23BrN6O3S/c26-19-11-9-18(10-12-19)15-21-24(34)32(20-7-3-1-4-8-20)25(27-21)36-17-22(33)28-23-16-31(29-35-23)30-13-5-2-6-14-30/h1,3-4,7-12,15-16H,2,5-6,13-14,17H2/p+1/b21-15+.

What are the key properties of 2-[(4E)-4-[(4-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide?

2-[(4E)-4-[(4-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide has a molecular weight of 568.48 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[(4-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide is sourced from PubChem (CID 53295281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).