N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane

C₂₆H₂₈BrN₅O₂ — CID 157110301

About N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane

N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane (PubChem CID 157110301) has the molecular formula C₂₆H₂₈BrN₅O₂ and a molecular weight of 522.45 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane.

Molecular Properties

• Compound Name: N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane
• PubChem CID: 157110301
• Molecular Formula: C₂₆H₂₈BrN₅O₂
• Molecular Weight: 522.45 g/mol
• Exact Mass: 521.14
• IUPAC Name: N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane
• SMILES: C.[H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCNCC1
• InChI: InChI=1S/C25H24BrN5O2.CH4/c26-20-9-10-23(29-16-20)30-25(33)21-4-2-1-3-19(21)15-22(32)17-5-7-18(8-6-17)24(27)31-13-11-28-12-14-31;/h1-10,16,27-28H,11-15H2,(H,29,30,33);1H4/b27-24-
• InChIKey: AGTQZKNOBFPMSE-XLKZBTFOSA-N
• XLogP: 4.39
• TPSA: 98.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.45
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane?

The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane (CID 157110301) is N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane.

What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane?

The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane is C.[H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCNCC1.

What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane?

The InChIKey is AGTQZKNOBFPMSE-XLKZBTFOSA-N. The full InChI is InChI=1S/C25H24BrN5O2.CH4/c26-20-9-10-23(29-16-20)30-25(33)21-4-2-1-3-19(21)15-22(32)17-5-7-18(8-6-17)24(27)31-13-11-28-12-14-31;/h1-10,16,27-28H,11-15H2,(H,29,30,33);1H4/b27-24-;.

What are the key properties of N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane?

N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane has a molecular weight of 522.45 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane is sourced from PubChem (CID 157110301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157110301 — identifiers, structure, computed properties (public domain)

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