N-(5-bromo-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide

C24H23BrN6O2 — CID 18728050

About N-(5-bromo-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide

N-(5-bromo-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide (PubChem CID 18728050) has the molecular formula C24H23BrN6O2 and a molecular weight of 507.39 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(5-bromo-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide
• PubChem CID: 18728050
• Molecular Formula: C24H23BrN6O2
• Molecular Weight: 507.39 g/mol
• Exact Mass: 506.11
• IUPAC Name: N-(5-bromo-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCNCC1
• InChI: InChI=1S/C24H23BrN6O2/c25-18-9-10-21(28-15-18)30-24(33)19-3-1-2-4-20(19)29-23(32)17-7-5-16(6-8-17)22(26)31-13-11-27-12-14-31/h1-10,15,26-27H,11-14H2,(H,29,32)(H,28,30,33)/b26-22-
• InChIKey: YKGUCBTZCJXYHW-ROMGYVFFSA-N
• XLogP: 3.58
• TPSA: 110.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.39
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
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-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide?

The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide (CID 18728050) is N-(5-bromo-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide.

What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide?

The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCNCC1.

What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide?

The InChIKey is YKGUCBTZCJXYHW-ROMGYVFFSA-N. The full InChI is InChI=1S/C24H23BrN6O2/c25-18-9-10-21(28-15-18)30-24(33)19-3-1-2-4-20(19)29-23(32)17-7-5-16(6-8-17)22(26)31-13-11-27-12-14-31/h1-10,15,26-27H,11-14H2,(H,29,32)(H,28,30,33)/b26-22-.

What are the key properties of N-(5-bromo-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide?

N-(5-bromo-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide has a molecular weight of 507.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 18728050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).