4-(3-hydroxy-3-methylbutyl)-N-(2-pyridin-2-ylsulfanylethyl)benzamide

C19H24N2O2S — CID 56886839

IUPAC4-(3-hydroxy-3-methylbutyl)-N-(2-pyridin-2-ylsulfanylethyl)benzamide
SMILESCC(C)(O)CCc1ccc(C(=O)NCCSc2ccccn2)cc1
InChIInChI=1S/C19H24N2O2S/c1-19(2,23)11-10-15-6-8-16(9-7-15)18(22)21-13-14-24-17-5-3-4-12-20-17/h3-9,12,23H,10-11,13-14H2,1-2H3,(H,21,22)
InChIKeyZROIFPXDCIXTOR-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.31
Rot. Bonds8

About 4-(3-hydroxy-3-methylbutyl)-N-(2-pyridin-2-ylsulfanylethyl)benzamide

4-(3-hydroxy-3-methylbutyl)-N-(2-pyridin-2-ylsulfanylethyl)benzamide (PubChem CID 56886839) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylbutyl)-N-(2-pyridin-2-ylsulfanylethyl)benzamide.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylbutyl)-N-(2-pyridin-2-ylsulfanylethyl)benzamide
PubChem CID56886839
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name4-(3-hydroxy-3-methylbutyl)-N-(2-pyridin-2-ylsulfanylethyl)benzamide
SMILESCC(C)(O)CCc1ccc(C(=O)NCCSc2ccccn2)cc1
InChIInChI=1S/C19H24N2O2S/c1-19(2,23)11-10-15-6-8-16(9-7-15)18(22)21-13-14-24-17-5-3-4-12-20-17/h3-9,12,23H,10-11,13-14H2,1-2H3,(H,21,22)
InChIKeyZROIFPXDCIXTOR-UHFFFAOYSA-N
XLogP3.31
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

PF-00356231
CID 448942
4-(3-Pyridylthiomethyl)-2-(2-methylphenyl)benzoyl methionine
CID 10576186
2-(methylthio)-N-(3-pyridinylmethyl)benzamide
CID 1243089
2-(methylsulfanyl)-N-(2-phenylethyl)pyridine-3-carboxamide
CID 2088327
N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-propylsulfanylpyridine-3-carboxamide
CID 60165656
2-(Pyridin-2-ylsulfanyl)-1-p-tolyl-ethanone
CID 650306
[4-(3-Pyridylthiomethyl)-2-phenylbenzoyl]methionine
CID 10647304
N-(2-aminophenyl)-4-(pyridin-2-ylsulfanylmethyl)benzamide
CID 20786052
4-phenyl-N-[2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylethyl]benzamide
CID 45104340
N-(5-hydroxy-2-adamantyl)-2-propylsulfanylpyridine-3-carboxamide
CID 71453180
N-phenyl-4-[(pyridin-2-ylsulfanyl)methyl]benzamide
CID 851610
N-(4-methylphenyl)-4-[(2-pyridinylthio)methyl]benzamide
CID 851611

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-3-methylbutyl)-N-(2-pyridin-2-ylsulfanylethyl)benzamide?
The IUPAC name of 4-(3-hydroxy-3-methylbutyl)-N-(2-pyridin-2-ylsulfanylethyl)benzamide (CID 56886839) is 4-(3-hydroxy-3-methylbutyl)-N-(2-pyridin-2-ylsulfanylethyl)benzamide.
What is the SMILES notation for 4-(3-hydroxy-3-methylbutyl)-N-(2-pyridin-2-ylsulfanylethyl)benzamide?
The canonical SMILES for 4-(3-hydroxy-3-methylbutyl)-N-(2-pyridin-2-ylsulfanylethyl)benzamide is CC(C)(O)CCc1ccc(C(=O)NCCSc2ccccn2)cc1.
What is the InChIKey of 4-(3-hydroxy-3-methylbutyl)-N-(2-pyridin-2-ylsulfanylethyl)benzamide?
The InChIKey is ZROIFPXDCIXTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-19(2,23)11-10-15-6-8-16(9-7-15)18(22)21-13-14-24-17-5-3-4-12-20-17/h3-9,12,23H,10-11,13-14H2,1-2H3,(H,21,22).
What are the key properties of 4-(3-hydroxy-3-methylbutyl)-N-(2-pyridin-2-ylsulfanylethyl)benzamide?
4-(3-hydroxy-3-methylbutyl)-N-(2-pyridin-2-ylsulfanylethyl)benzamide has a molecular weight of 344.48 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylbutyl)-N-(2-pyridin-2-ylsulfanylethyl)benzamide is sourced from PubChem (CID 56886839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).