4-[(4-methylphenyl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide

C21H20N2OS — CID 2230025

IUPAC4-[(4-methylphenyl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESCc1ccc(SCc2ccc(C(=O)NCc3ccncc3)cc2)cc1
InChIInChI=1S/C21H20N2OS/c1-16-2-8-20(9-3-16)25-15-18-4-6-19(7-5-18)21(24)23-14-17-10-12-22-13-11-17/h2-13H,14-15H2,1H3,(H,23,24)
InChIKeySXLCRXONHXFNBM-UHFFFAOYSA-N
MW348.47 g/mol
LogP4.61
Rot. Bonds6

About 4-[(4-methylphenyl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide

4-[(4-methylphenyl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 2230025) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is 4-[(4-methylphenyl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(4-methylphenyl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
PubChem CID2230025
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC Name4-[(4-methylphenyl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESCc1ccc(SCc2ccc(C(=O)NCc3ccncc3)cc2)cc1
InChIInChI=1S/C21H20N2OS/c1-16-2-8-20(9-3-16)25-15-18-4-6-19(7-5-18)21(24)23-14-17-10-12-22-13-11-17/h2-13H,14-15H2,1H3,(H,23,24)
InChIKeySXLCRXONHXFNBM-UHFFFAOYSA-N
XLogP4.61
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{3-[4-(methylsulfanyl)phenyl]pyridin-4-yl}cyclohexane-1-carboxamide
CID 23648451
Dibenzothiazepine, 12k
CID 42617997
N-[3-(4-Fluorophenyl)-3-(4-methanesulfonyl-phenyl)-propyl]-nicotinamide
CID 44475062
N3-(4-methylbenzyl)-2-[(3-chlorophenyl)thio]nicotinamide
CID 2799786
N-(4-Pyridinylmethyl)benzamide
CID 321326
(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-(4-{4-[(fluoromethyl)sulfanyl]phenyl}pyridin-3-yl)cyclohexane-1-carboxamide
CID 23648450
4''-(Pyridin-4-ylmethyl)biphenyl-4-carboxamide
CID 46901614
N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-4-pyridinyl]cyclohexane-1-carboxamide
CID 44440443
2-(methylthio)-N-(3-pyridinylmethyl)benzamide
CID 1243089
2-(methylsulfanyl)-N-(2-phenylethyl)pyridine-3-carboxamide
CID 2088327
N-benzyl-2-phenylsulfanylpyridine-3-carboxamide
CID 4797191
N-cyclohexyl-2-phenylsulfanylpyridine-3-carboxamide
CID 8083388

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 4-[(4-methylphenyl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide (CID 2230025) is 4-[(4-methylphenyl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 4-[(4-methylphenyl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 4-[(4-methylphenyl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide is Cc1ccc(SCc2ccc(C(=O)NCc3ccncc3)cc2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is SXLCRXONHXFNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS/c1-16-2-8-20(9-3-16)25-15-18-4-6-19(7-5-18)21(24)23-14-17-10-12-22-13-11-17/h2-13H,14-15H2,1H3,(H,23,24).
What are the key properties of 4-[(4-methylphenyl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?
4-[(4-methylphenyl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 348.47 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 2230025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).