2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxylic acid

C12H16N2O2S — CID 138591006

IUPAC2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxylic acid
SMILESCN1CCC(Sc2cc(C(=O)O)ccn2)CC1
InChIInChI=1S/C12H16N2O2S/c1-14-6-3-10(4-7-14)17-11-8-9(12(15)16)2-5-13-11/h2,5,8,10H,3-4,6-7H2,1H3,(H,15,16)
InChIKeyHQHIJSZCKXLYBK-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.97
Rot. Bonds3

About 2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxylic acid

2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxylic acid (PubChem CID 138591006) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxylic acid
PubChem CID138591006
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxylic acid
SMILESCN1CCC(Sc2cc(C(=O)O)ccn2)CC1
InChIInChI=1S/C12H16N2O2S/c1-14-6-3-10(4-7-14)17-11-8-9(12(15)16)2-5-13-11/h2,5,8,10H,3-4,6-7H2,1H3,(H,15,16)
InChIKeyHQHIJSZCKXLYBK-UHFFFAOYSA-N
XLogP1.97
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(oxan-4-ylsulfanyl)pyridine-4-carboxylic acid
CID 55208597
methyl 2-cyclopropylsulfanylpyridine-4-carboxylate
CID 163367692
2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid
CID 61301441
2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)pyridine-4-carboxylic acid
CID 79904505
2-cyclohex-2-en-1-ylsulfanylpyridine-4-carboxylic acid
CID 114619584
1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]-2-[3-(1-methyltriazol-4-yl)-1,7-naphthyridin-6-yl]ethanone
CID 148801769
2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid
CID 6484238
1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]-2-[2-(1,3-thiazol-5-yl)-1,6-naphthyridin-7-yl]ethanone
CID 159348994
N-[6-(2-amino-1,3-thiazol-5-yl)-4a,5-dihydroisoquinolin-3-yl]-2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxamide
CID 166787019
2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
CID 61300302
2-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpyridine-4-carboxylic acid
CID 61300281
2-bromo-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide
CID 103752018

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxylic acid (CID 138591006) is 2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxylic acid is CN1CCC(Sc2cc(C(=O)O)ccn2)CC1.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxylic acid?
The InChIKey is HQHIJSZCKXLYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-14-6-3-10(4-7-14)17-11-8-9(12(15)16)2-5-13-11/h2,5,8,10H,3-4,6-7H2,1H3,(H,15,16).
What are the key properties of 2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxylic acid?
2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxylic acid has a molecular weight of 252.34 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 138591006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).