6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyridine-2-carboxamide

C11H15BrN2O2S — CID 103879701

IUPAC6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyridine-2-carboxamide
SMILESO=C(NCCSCCCO)c1cccc(Br)n1
InChIInChI=1S/C11H15BrN2O2S/c12-10-4-1-3-9(14-10)11(16)13-5-8-17-7-2-6-15/h1,3-4,15H,2,5-8H2,(H,13,16)
InChIKeyYHMDMWXFFCZADE-UHFFFAOYSA-N
MW319.22 g/mol
LogP1.69
Rot. Bonds7

About 6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyridine-2-carboxamide

6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyridine-2-carboxamide (PubChem CID 103879701) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is 6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyridine-2-carboxamide
PubChem CID103879701
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Name6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyridine-2-carboxamide
SMILESO=C(NCCSCCCO)c1cccc(Br)n1
InChIInChI=1S/C11H15BrN2O2S/c12-10-4-1-3-9(14-10)11(16)13-5-8-17-7-2-6-15/h1,3-4,15H,2,5-8H2,(H,13,16)
InChIKeyYHMDMWXFFCZADE-UHFFFAOYSA-N
XLogP1.69
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 51.69
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

4-[(6-bromopyridine-2-carbonyl)amino]butanoic acid
CID 19966484
6-bromo-N-(3,3-dimethylbutyl)pyridine-2-carboxamide
CID 103889719
N-[2-(3-hydroxypropylsulfanyl)ethyl]naphthalene-1-carboxamide
CID 103767307
6-bromo-N-(3-methylbutyl)pyridine-2-carboxamide
CID 21352691
methyl 3-[(6-bromopyridine-2-carbonyl)amino]propanoate
CID 18918524
6-bromo-N-(3-methylsulfanylbutyl)pyridine-2-carboxamide
CID 103916813
6-bromo-N-[3-[methyl(propan-2-yl)amino]propyl]pyridine-2-carboxamide
CID 113351414
6-bromo-N-(3-hydroxypentyl)pyridine-2-carboxamide
CID 103917004
N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrazole-3-carboxamide
CID 103800655
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-naphthalen-2-ylacetamide
CID 103767492
6-bromo-N-[2-oxo-2-(propylamino)ethyl]pyridine-2-carboxamide
CID 103879438
4-bromo-3-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103800654

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyridine-2-carboxamide?
The IUPAC name of 6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyridine-2-carboxamide (CID 103879701) is 6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyridine-2-carboxamide?
The canonical SMILES for 6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyridine-2-carboxamide is O=C(NCCSCCCO)c1cccc(Br)n1.
What is the InChIKey of 6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyridine-2-carboxamide?
The InChIKey is YHMDMWXFFCZADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c12-10-4-1-3-9(14-10)11(16)13-5-8-17-7-2-6-15/h1,3-4,15H,2,5-8H2,(H,13,16).
What are the key properties of 6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyridine-2-carboxamide?
6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyridine-2-carboxamide has a molecular weight of 319.22 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 103879701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).