6-(4-methylsulfanylazepan-1-yl)pyridine-3-carboxylic acid

C13H18N2O2S — CID 114237506

IUPAC6-(4-methylsulfanylazepan-1-yl)pyridine-3-carboxylic acid
SMILESCSC1CCCN(c2ccc(C(=O)O)cn2)CC1
InChIInChI=1S/C13H18N2O2S/c1-18-11-3-2-7-15(8-6-11)12-5-4-10(9-14-12)13(16)17/h4-5,9,11H,2-3,6-8H2,1H3,(H,16,17)
InChIKeyGWFCGISNHMEVRO-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.50
Rot. Bonds3

About 6-(4-methylsulfanylazepan-1-yl)pyridine-3-carboxylic acid

6-(4-methylsulfanylazepan-1-yl)pyridine-3-carboxylic acid (PubChem CID 114237506) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 6-(4-methylsulfanylazepan-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(4-methylsulfanylazepan-1-yl)pyridine-3-carboxylic acid
PubChem CID114237506
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name6-(4-methylsulfanylazepan-1-yl)pyridine-3-carboxylic acid
SMILESCSC1CCCN(c2ccc(C(=O)O)cn2)CC1
InChIInChI=1S/C13H18N2O2S/c1-18-11-3-2-7-15(8-6-11)12-5-4-10(9-14-12)13(16)17/h4-5,9,11H,2-3,6-8H2,1H3,(H,16,17)
InChIKeyGWFCGISNHMEVRO-UHFFFAOYSA-N
XLogP2.50
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-piperidin-1-ylpyridine-3-carboxylic acid
CID 2794761
6-(4-carboxypiperidin-1-yl)pyridine-3-carboxylic acid
CID 71212709
6-[4-(dimethylamino)piperidin-1-yl]pyridine-3-carboxylic acid
CID 43586285
1-(5-acetyl-2-pyridinyl)piperidine-4-carboxylic acid
CID 66656112
6-[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]pyridine-3-carboxylic acid
CID 129445649
6-[3-(2-hydroxyethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 107227673
6-(4,4-diethylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 63161227
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
6-[4-(1-cyclobutylpiperidin-4-yl)oxypiperidin-1-yl]pyridine-3-carboxylic acid
CID 69353827
(1S)-1-[6-(4-methylsulfanylpiperidin-1-yl)-3-pyridinyl]ethanamine
CID 114237247
6-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 129371025
(2R)-1-[6-(azepan-1-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371097

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylsulfanylazepan-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(4-methylsulfanylazepan-1-yl)pyridine-3-carboxylic acid (CID 114237506) is 6-(4-methylsulfanylazepan-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(4-methylsulfanylazepan-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(4-methylsulfanylazepan-1-yl)pyridine-3-carboxylic acid is CSC1CCCN(c2ccc(C(=O)O)cn2)CC1.
What is the InChIKey of 6-(4-methylsulfanylazepan-1-yl)pyridine-3-carboxylic acid?
The InChIKey is GWFCGISNHMEVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-18-11-3-2-7-15(8-6-11)12-5-4-10(9-14-12)13(16)17/h4-5,9,11H,2-3,6-8H2,1H3,(H,16,17).
What are the key properties of 6-(4-methylsulfanylazepan-1-yl)pyridine-3-carboxylic acid?
6-(4-methylsulfanylazepan-1-yl)pyridine-3-carboxylic acid has a molecular weight of 266.37 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfanylazepan-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 114237506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).