N-(3,5-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide

C21H20N2OS — CID 10472953

IUPACN-(3,5-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide
SMILESCc1cc(C)cc(NC(=O)c2ccccc2SCc2ccncc2)c1
InChIInChI=1S/C21H20N2OS/c1-15-11-16(2)13-18(12-15)23-21(24)19-5-3-4-6-20(19)25-14-17-7-9-22-10-8-17/h3-13H,14H2,1-2H3,(H,23,24)
InChIKeyREPFAPDRWGHNNN-UHFFFAOYSA-N
MW348.47 g/mol
LogP5.24
Rot. Bonds5

About N-(3,5-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide

N-(3,5-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide (PubChem CID 10472953) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide
PubChem CID10472953
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC NameN-(3,5-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide
SMILESCc1cc(C)cc(NC(=O)c2ccccc2SCc2ccncc2)c1
InChIInChI=1S/C21H20N2OS/c1-15-11-16(2)13-18(12-15)23-21(24)19-5-3-4-6-20(19)25-14-17-7-9-22-10-8-17/h3-13H,14H2,1-2H3,(H,23,24)
InChIKeyREPFAPDRWGHNNN-UHFFFAOYSA-N
XLogP5.24
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide (CID 10472953) is N-(3,5-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide is Cc1cc(C)cc(NC(=O)c2ccccc2SCc2ccncc2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide?
The InChIKey is REPFAPDRWGHNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS/c1-15-11-16(2)13-18(12-15)23-21(24)19-5-3-4-6-20(19)25-14-17-7-9-22-10-8-17/h3-13H,14H2,1-2H3,(H,23,24).
What are the key properties of N-(3,5-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide?
N-(3,5-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide has a molecular weight of 348.47 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 10472953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).