2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid

C14H18N2O3S — CID 61300479

IUPAC2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
SMILESCC1CCCCN1C(=O)CSc1cc(C(=O)O)ccn1
InChIInChI=1S/C14H18N2O3S/c1-10-4-2-3-7-16(10)13(17)9-20-12-8-11(14(18)19)5-6-15-12/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,19)
InChIKeyFIYRINPFZBBHSF-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.27
Rot. Bonds4

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

2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid (PubChem CID 61300479) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
PubChem CID61300479
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
SMILESCC1CCCCN1C(=O)CSc1cc(C(=O)O)ccn1
InChIInChI=1S/C14H18N2O3S/c1-10-4-2-3-7-16(10)13(17)9-20-12-8-11(14(18)19)5-6-15-12/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,19)
InChIKeyFIYRINPFZBBHSF-UHFFFAOYSA-N
XLogP2.27
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
CID 61300302
2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 112786259
[2-(methylamino)-4-pyridinyl]-(2-methylpiperidin-1-yl)methanone
CID 62172868
2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 6404234
2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 78791464
(2-methylpiperidin-1-yl)-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 84574688
1-[(2S)-2-ethylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 51916299
2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 20887458
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 7571457
2-(2-hydroxyethylsulfanyl)pyridine-4-carboxylic acid
CID 43409604
2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyridine-4-carboxylic acid
CID 61300310
1-[(2S)-2-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2699902

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid (CID 61300479) is 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid is CC1CCCCN1C(=O)CSc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid?
The InChIKey is FIYRINPFZBBHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-10-4-2-3-7-16(10)13(17)9-20-12-8-11(14(18)19)5-6-15-12/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,19).
What are the key properties of 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid?
2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid has a molecular weight of 294.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 61300479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).