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

C25H25ClN4O2S — CID 71132802

IUPAC5-chloro-N-(5-methyl-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(CN3CCSCC3)cc2)nc1
InChIInChI=1S/C25H25ClN4O2S/c1-17-2-9-23(27-15-17)29-25(32)21-14-20(26)7-8-22(21)28-24(31)19-5-3-18(4-6-19)16-30-10-12-33-13-11-30/h2-9,14-15H,10-13,16H2,1H3,(H,28,31)(H,27,29,32)
InChIKeyZQBDJRCFXLANKH-UHFFFAOYSA-N
MW481.02 g/mol
LogP5.10
Rot. Bonds6

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

5-chloro-N-(5-methyl-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide (PubChem CID 71132802) has the molecular formula C25H25ClN4O2S and a molecular weight of 481.02 g/mol. Its IUPAC name is 5-chloro-N-(5-methyl-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-chloro-N-(5-methyl-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide
PubChem CID71132802
Molecular FormulaC25H25ClN4O2S
Molecular Weight481.02 g/mol
Exact Mass480.14
IUPAC Name5-chloro-N-(5-methyl-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(CN3CCSCC3)cc2)nc1
InChIInChI=1S/C25H25ClN4O2S/c1-17-2-9-23(27-15-17)29-25(32)21-14-20(26)7-8-22(21)28-24(31)19-5-3-18(4-6-19)16-30-10-12-33-13-11-30/h2-9,14-15H,10-13,16H2,1H3,(H,28,31)(H,27,29,32)
InChIKeyZQBDJRCFXLANKH-UHFFFAOYSA-N
XLogP5.10
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.02
LogP ≤ 55.10
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-methyl-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide?
The IUPAC name of 5-chloro-N-(5-methyl-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide (CID 71132802) is 5-chloro-N-(5-methyl-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide.
What is the SMILES notation for 5-chloro-N-(5-methyl-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide?
The canonical SMILES for 5-chloro-N-(5-methyl-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide is Cc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(CN3CCSCC3)cc2)nc1.
What is the InChIKey of 5-chloro-N-(5-methyl-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide?
The InChIKey is ZQBDJRCFXLANKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2S/c1-17-2-9-23(27-15-17)29-25(32)21-14-20(26)7-8-22(21)28-24(31)19-5-3-18(4-6-19)16-30-10-12-33-13-11-30/h2-9,14-15H,10-13,16H2,1H3,(H,28,31)(H,27,29,32).
What are the key properties of 5-chloro-N-(5-methyl-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide?
5-chloro-N-(5-methyl-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide has a molecular weight of 481.02 g/mol, XLogP of 5.10, 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-methyl-2-pyridinyl)-2-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 71132802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).