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

C13H19ClN2O2S — CID 110027864

IUPAC2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4,6-dimethylpyridine-3-carboxamide
SMILESCc1cc(C)c(C(=O)NCCSCCCO)c(Cl)n1
InChIInChI=1S/C13H19ClN2O2S/c1-9-8-10(2)16-12(14)11(9)13(18)15-4-7-19-6-3-5-17/h8,17H,3-7H2,1-2H3,(H,15,18)
InChIKeyFVNRHIFEQSYEBD-UHFFFAOYSA-N
MW302.83 g/mol
LogP2.20
Rot. Bonds7

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

2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4,6-dimethylpyridine-3-carboxamide (PubChem CID 110027864) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4,6-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4,6-dimethylpyridine-3-carboxamide
PubChem CID110027864
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4,6-dimethylpyridine-3-carboxamide
SMILESCc1cc(C)c(C(=O)NCCSCCCO)c(Cl)n1
InChIInChI=1S/C13H19ClN2O2S/c1-9-8-10(2)16-12(14)11(9)13(18)15-4-7-19-6-3-5-17/h8,17H,3-7H2,1-2H3,(H,15,18)
InChIKeyFVNRHIFEQSYEBD-UHFFFAOYSA-N
XLogP2.20
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.20
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]-6-methylpyridine-4-carboxamide
CID 104954990
4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 113264624
2-chloro-N-(2-ethyl-4-hydroxybutyl)-4,6-dimethylpyridine-3-carboxamide
CID 110027836
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4,5-dimethylthiophene-2-carboxamide
CID 103767606
2,3,4,5,6-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 106306029
3-[2-[1-(2,4,6-trimethyl-3-pyridinyl)ethylamino]ethylsulfanyl]propan-1-ol
CID 103917473
3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 114171675
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide
CID 103767451
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-methylsulfonylbenzamide
CID 103800664
3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103767454
5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methoxybenzamide
CID 103767358
5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-iodobenzamide
CID 103767292

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4,6-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4,6-dimethylpyridine-3-carboxamide (CID 110027864) is 2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4,6-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4,6-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4,6-dimethylpyridine-3-carboxamide is Cc1cc(C)c(C(=O)NCCSCCCO)c(Cl)n1.
What is the InChIKey of 2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4,6-dimethylpyridine-3-carboxamide?
The InChIKey is FVNRHIFEQSYEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-9-8-10(2)16-12(14)11(9)13(18)15-4-7-19-6-3-5-17/h8,17H,3-7H2,1-2H3,(H,15,18).
What are the key properties of 2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4,6-dimethylpyridine-3-carboxamide?
2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4,6-dimethylpyridine-3-carboxamide has a molecular weight of 302.83 g/mol, XLogP of 2.20, 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]-4,6-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 110027864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).