N-[(4-propan-2-ylsulfanylphenyl)methyl]pyridine-4-carboxamide;hydrochloride

C16H19ClN2OS — CID 110784665

IUPACN-[(4-propan-2-ylsulfanylphenyl)methyl]pyridine-4-carboxamide;hydrochloride
SMILESCC(C)Sc1ccc(CNC(=O)c2ccncc2)cc1.Cl
InChIInChI=1S/C16H18N2OS.ClH/c1-12(2)20-15-5-3-13(4-6-15)11-18-16(19)14-7-9-17-10-8-14;/h3-10,12H,11H2,1-2H3,(H,18,19);1H
InChIKeyVHSPOHVZIGTINR-UHFFFAOYSA-N
MW322.86 g/mol
LogP3.93
Rot. Bonds5

About N-[(4-propan-2-ylsulfanylphenyl)methyl]pyridine-4-carboxamide;hydrochloride

N-[(4-propan-2-ylsulfanylphenyl)methyl]pyridine-4-carboxamide;hydrochloride (PubChem CID 110784665) has the molecular formula C16H19ClN2OS and a molecular weight of 322.86 g/mol. Its IUPAC name is N-[(4-propan-2-ylsulfanylphenyl)methyl]pyridine-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-propan-2-ylsulfanylphenyl)methyl]pyridine-4-carboxamide;hydrochloride
PubChem CID110784665
Molecular FormulaC16H19ClN2OS
Molecular Weight322.86 g/mol
Exact Mass322.09
IUPAC NameN-[(4-propan-2-ylsulfanylphenyl)methyl]pyridine-4-carboxamide;hydrochloride
SMILESCC(C)Sc1ccc(CNC(=O)c2ccncc2)cc1.Cl
InChIInChI=1S/C16H18N2OS.ClH/c1-12(2)20-15-5-3-13(4-6-15)11-18-16(19)14-7-9-17-10-8-14;/h3-10,12H,11H2,1-2H3,(H,18,19);1H
InChIKeyVHSPOHVZIGTINR-UHFFFAOYSA-N
XLogP3.93
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[(4-methylsulfanylphenyl)methyl]pyridine-4-carboxamide;hydrochloride
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4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
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N-benzylpyridine-4-carboxamide;hydrochloride
CID 110755427
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N-[(2S)-3-methyl-1-[[4-[[[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]amino]methyl]phenyl]methylamino]-1-oxobutan-2-yl]pyridine-4-carboxamide
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N-[(2-propan-2-yl-3H-benzimidazol-5-yl)methyl]pyridine-4-carboxamide;hydrochloride
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4-propan-2-ylsulfanyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
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N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyridine-4-carboxamide;hydrochloride
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(2S)-2-amino-3-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of N-[(4-propan-2-ylsulfanylphenyl)methyl]pyridine-4-carboxamide;hydrochloride?
The IUPAC name of N-[(4-propan-2-ylsulfanylphenyl)methyl]pyridine-4-carboxamide;hydrochloride (CID 110784665) is N-[(4-propan-2-ylsulfanylphenyl)methyl]pyridine-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[(4-propan-2-ylsulfanylphenyl)methyl]pyridine-4-carboxamide;hydrochloride?
The canonical SMILES for N-[(4-propan-2-ylsulfanylphenyl)methyl]pyridine-4-carboxamide;hydrochloride is CC(C)Sc1ccc(CNC(=O)c2ccncc2)cc1.Cl.
What is the InChIKey of N-[(4-propan-2-ylsulfanylphenyl)methyl]pyridine-4-carboxamide;hydrochloride?
The InChIKey is VHSPOHVZIGTINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS.ClH/c1-12(2)20-15-5-3-13(4-6-15)11-18-16(19)14-7-9-17-10-8-14;/h3-10,12H,11H2,1-2H3,(H,18,19);1H.
What are the key properties of N-[(4-propan-2-ylsulfanylphenyl)methyl]pyridine-4-carboxamide;hydrochloride?
N-[(4-propan-2-ylsulfanylphenyl)methyl]pyridine-4-carboxamide;hydrochloride has a molecular weight of 322.86 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-propan-2-ylsulfanylphenyl)methyl]pyridine-4-carboxamide;hydrochloride is sourced from PubChem (CID 110784665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).