N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide

C48H49Cl2N11O2S — CID 162052447

About N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide

N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide (PubChem CID 162052447) has the molecular formula C48H49Cl2N11O2S and a molecular weight of 914.97 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide
• PubChem CID: 162052447
• Molecular Formula: C48H49Cl2N11O2S
• Molecular Weight: 914.97 g/mol
• Exact Mass: 913.32
• IUPAC Name: N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide
• SMILES: [H]/N=C(/c1ccc(CNc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCNCC1.[H]/N=C(/c1ccc(CNc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCSCC1
• InChI: InChI=1S/C24H25ClN6O.C24H24ClN5OS/c25-19-9-10-22(29-16-19)30-24(32)20-3-1-2-4-21(20)28-15-17-5-7-18(8-6-17)23(26)31-13-11-27-12-14-31;25-19-9-10-22(28-16-19)29-24(31)20-3-1-2-4-21(20)27-15-17-5-7-18(8-6-17)23(26)30-11-13-32-14-12-30/h1-10,16,26-28H,11-15H2,(H,29,30,32);1-10,16,26-27H,11-15H2,(H,28,29,31)/b2*26-23-
• InChIKey: YYSKSGYZQZTZRF-WLLMGRQISA-N
• XLogP: 8.80
• TPSA: 174.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.97
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide?

The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide (CID 162052447) is N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide.

What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide?

The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide is [H]/N=C(/c1ccc(CNc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCNCC1.[H]/N=C(/c1ccc(CNc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCSCC1.

What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide?

The InChIKey is YYSKSGYZQZTZRF-WLLMGRQISA-N. The full InChI is InChI=1S/C24H25ClN6O.C24H24ClN5OS/c25-19-9-10-22(29-16-19)30-24(32)20-3-1-2-4-21(20)28-15-17-5-7-18(8-6-17)23(26)31-13-11-27-12-14-31;25-19-9-10-22(28-16-19)29-24(31)20-3-1-2-4-21(20)27-15-17-5-7-18(8-6-17)23(26)30-11-13-32-14-12-30/h1-10,16,26-28H,11-15H2,(H,29,30,32);1-10,16,26-27H,11-15H2,(H,28,29,31)/b2*26-23-.

What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide?

N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide has a molecular weight of 914.97 g/mol, XLogP of 8.80, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide is sourced from PubChem (CID 162052447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).