2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-methylpyridine-4-carboxamide

C12H17ClN2O2S — CID 104954990

IUPAC2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)NCCSCCCO)cc(Cl)n1
InChIInChI=1S/C12H17ClN2O2S/c1-9-7-10(8-11(13)15-9)12(17)14-3-6-18-5-2-4-16/h7-8,16H,2-6H2,1H3,(H,14,17)
InChIKeyCAXKNHSYAHBECF-UHFFFAOYSA-N
MW288.80 g/mol
LogP1.89
Rot. Bonds7

About 2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-methylpyridine-4-carboxamide

2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-methylpyridine-4-carboxamide (PubChem CID 104954990) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-methylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-methylpyridine-4-carboxamide
PubChem CID104954990
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)NCCSCCCO)cc(Cl)n1
InChIInChI=1S/C12H17ClN2O2S/c1-9-7-10(8-11(13)15-9)12(17)14-3-6-18-5-2-4-16/h7-8,16H,2-6H2,1H3,(H,14,17)
InChIKeyCAXKNHSYAHBECF-UHFFFAOYSA-N
XLogP1.89
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4,6-dimethylpyridine-3-carboxamide
CID 110027864
2-chloro-6-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyridine-4-carboxamide
CID 104952363
N-(5-amino-5-oxopentyl)-2-chloro-6-methylpyridine-4-carboxamide
CID 104955488
2,6-dichloro-N-(4-hydroxybutyl)pyridine-4-carboxamide
CID 106841536
2-chloro-N-ethyl-6-methylpyridine-4-carboxamide
CID 89150895
3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 114171675
3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103767454
2,6-dichloro-N-(2-methylsulfanylethyl)pyridine-4-carboxamide
CID 60693650
2-chloro-N-(3-hydroxypentyl)-6-methylpyridine-4-carboxamide
CID 113497559
2,6-dichloro-N-(4-methylsulfanylbutyl)pyridine-4-carboxamide
CID 115635819
3-chloro-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103800743
3-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-iodobenzamide
CID 103800850

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-methylpyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-methylpyridine-4-carboxamide (CID 104954990) is 2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-methylpyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-methylpyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-methylpyridine-4-carboxamide is Cc1cc(C(=O)NCCSCCCO)cc(Cl)n1.
What is the InChIKey of 2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-methylpyridine-4-carboxamide?
The InChIKey is CAXKNHSYAHBECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-9-7-10(8-11(13)15-9)12(17)14-3-6-18-5-2-4-16/h7-8,16H,2-6H2,1H3,(H,14,17).
What are the key properties of 2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-methylpyridine-4-carboxamide?
2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-methylpyridine-4-carboxamide has a molecular weight of 288.80 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-methylpyridine-4-carboxamide is sourced from PubChem (CID 104954990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).