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

C24H23ClN6O2 — CID 18728129

IUPACN-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCNCC1
InChIInChI=1S/C24H23ClN6O2/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-
InChIKeyZDXOCDYOAFYXRS-ROMGYVFFSA-N
MW462.94 g/mol
LogP3.47
Rot. Bonds5

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

N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide (PubChem CID 18728129) has the molecular formula C24H23ClN6O2 and a molecular weight of 462.94 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide
PubChem CID18728129
Molecular FormulaC24H23ClN6O2
Molecular Weight462.94 g/mol
Exact Mass462.16
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCNCC1
InChIInChI=1S/C24H23ClN6O2/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-
InChIKeyZDXOCDYOAFYXRS-ROMGYVFFSA-N
XLogP3.47
TPSA110.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 107867
CID 107867
CID 4848
CID 4848
CID 71405
CID 71405
CID 120053
CID 120053
CID 129989
CID 129989
CID 132712
CID 132712
CID 53374963
CID 53374963
CID 119357
CID 119357
CID 470667
CID 470667
CID 470669
CID 470669
CID 470674
CID 470674
CID 470675
CID 470675

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide (CID 18728129) is N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCNCC1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide?
The InChIKey is ZDXOCDYOAFYXRS-ROMGYVFFSA-N. The full InChI is InChI=1S/C24H23ClN6O2/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-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide?
N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide has a molecular weight of 462.94 g/mol, XLogP of 3.47, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 18728129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).