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5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide

C24H22Cl2N4O2S — CID 18727860

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide
SMILESO=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCSCC2)cc1
InChIInChI=1S/C24H22Cl2N4O2S/c25-18-5-7-21(20(13-18)24(32)29-22-8-6-19(26)14-27-22)28-23(31)17-3-1-16(2-4-17)15-30-9-11-33-12-10-30/h1-8,13-14H,9-12,15H2,(H,28,31)(H,27,29,32)
InChIKeyNJTFCRIFABFXME-UHFFFAOYSA-N
MW501.44 g/mol
LogP5.44
Rot. Bonds6

About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide (PubChem CID 18727860) has the molecular formula C24H22Cl2N4O2S and a molecular weight of 501.44 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide
PubChem CID18727860
Molecular FormulaC24H22Cl2N4O2S
Molecular Weight501.44 g/mol
Exact Mass500.08
IUPAC Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide
SMILESO=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCSCC2)cc1
InChIInChI=1S/C24H22Cl2N4O2S/c25-18-5-7-21(20(13-18)24(32)29-22-8-6-19(26)14-27-22)28-23(31)17-3-1-16(2-4-17)15-30-9-11-33-12-10-30/h1-8,13-14H,9-12,15H2,(H,28,31)(H,27,29,32)
InChIKeyNJTFCRIFABFXME-UHFFFAOYSA-N
XLogP5.44
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.44
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide (CID 18727860) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide is O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCSCC2)cc1.
What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide?
The InChIKey is NJTFCRIFABFXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O2S/c25-18-5-7-21(20(13-18)24(32)29-22-8-6-19(26)14-27-22)28-23(31)17-3-1-16(2-4-17)15-30-9-11-33-12-10-30/h1-8,13-14H,9-12,15H2,(H,28,31)(H,27,29,32).
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide?
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide has a molecular weight of 501.44 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 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-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 18727860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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