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

C24H21Cl2N5O2S — CID 18727859

IUPAC5-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
InChIInChI=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-
InChIKeyPLYXMSBKCGBBLN-QYQHSDTDSA-N
MW514.44 g/mol
LogP5.27
Rot. Bonds5

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 Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]benzamide
PubChem CID18727859
Molecular FormulaC24H21Cl2N5O2S
Molecular Weight514.44 g/mol
Exact Mass513.08
IUPAC Name5-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
InChIInChI=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-
InChIKeyPLYXMSBKCGBBLN-QYQHSDTDSA-N
XLogP5.27
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.44
LogP ≤ 55.27
H-Bond Donors ≤ 53
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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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).