2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C14H18N2O3S — CID 43238172

IUPAC2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCC1CCN(C(=O)CSc2ncccc2C(=O)O)CC1
InChIInChI=1S/C14H18N2O3S/c1-10-4-7-16(8-5-10)12(17)9-20-13-11(14(18)19)3-2-6-15-13/h2-3,6,10H,4-5,7-9H2,1H3,(H,18,19)
InChIKeyKGMWNQRDNKBSJT-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.13
Rot. Bonds4

About 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 43238172) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID43238172
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCC1CCN(C(=O)CSc2ncccc2C(=O)O)CC1
InChIInChI=1S/C14H18N2O3S/c1-10-4-7-16(8-5-10)12(17)9-20-13-11(14(18)19)3-2-6-15-13/h2-3,6,10H,4-5,7-9H2,1H3,(H,18,19)
InChIKeyKGMWNQRDNKBSJT-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylpiperidin-1-yl)-2-quinazolin-4-ylsulfanylethanone
CID 2378987
(2-fluoro-3-pyridinyl)-(4-methylpiperidin-1-yl)methanone
CID 107358377
2-(4-methylazepane-1-carbonyl)pyridine-3-carboxylic acid
CID 63622054
(2-methoxy-3-pyridinyl)-(4-methylpiperidin-1-yl)methanone
CID 110849089
(2-chloro-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226414
1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1173306
2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid
CID 82889436
2-(2-benzylquinazolin-4-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 3221470
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2352452
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55441306
2-[(3-amino-2-pyridinyl)sulfanyl]-1-(azepan-1-yl)ethanone
CID 43300790
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 4130449

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 43238172) is 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is CC1CCN(C(=O)CSc2ncccc2C(=O)O)CC1.
What is the InChIKey of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is KGMWNQRDNKBSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-10-4-7-16(8-5-10)12(17)9-20-13-11(14(18)19)3-2-6-15-13/h2-3,6,10H,4-5,7-9H2,1H3,(H,18,19).
What are the key properties of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 294.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 43238172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).