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

C₂₄H₂₁Cl₂N₅O₂S — CID 18727859

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

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide (PubChem CID 18727859) has the molecular formula C₂₄H₂₁Cl₂N₅O₂S and a molecular weight of 514.44 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide
• PubChem CID: 18727859
• Molecular Formula: C₂₄H₂₁Cl₂N₅O₂S
• Molecular Weight: 514.44 g/mol
• Exact Mass: 513.08
• IUPAC Name: 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCSCC1
• InChI: InChI=1S/C24H21Cl2N5O2S/c25-17-5-7-20(19(13-17)24(33)30-21-8-6-18(26)14-28-21)29-23(32)16-3-1-15(2-4-16)22(27)31-9-11-34-12-10-31/h1-8,13-14,27H,9-12H2,(H,29,32)(H,28,30,33)/b27-22-
• InChIKey: PLYXMSBKCGBBLN-QYQHSDTDSA-N
• XLogP: 5.27
• TPSA: 98.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.44
LogP ≤ 5	5.27
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 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide?

The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide (CID 18727859) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide.

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

The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCSCC1.

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

The InChIKey is PLYXMSBKCGBBLN-QYQHSDTDSA-N. The full InChI is InChI=1S/C24H21Cl2N5O2S/c25-17-5-7-20(19(13-17)24(33)30-21-8-6-18(26)14-28-21)29-23(32)16-3-1-15(2-4-16)22(27)31-9-11-34-12-10-31/h1-8,13-14,27H,9-12H2,(H,29,32)(H,28,30,33)/b27-22-.

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

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide has a molecular weight of 514.44 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 18727859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 18727859 — identifiers, structure, computed properties (public domain)

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