2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid

C13H19N3O2S — CID 82889436

IUPAC2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid
SMILESCN1CCN(CCSc2ncccc2C(=O)O)CC1
InChIInChI=1S/C13H19N3O2S/c1-15-5-7-16(8-6-15)9-10-19-12-11(13(17)18)3-2-4-14-12/h2-4H,5-10H2,1H3,(H,17,18)
InChIKeyNKOGBXLZBPXBTO-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.12
Rot. Bonds5

About 2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid

2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 82889436) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid
PubChem CID82889436
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid
SMILESCN1CCN(CCSc2ncccc2C(=O)O)CC1
InChIInChI=1S/C13H19N3O2S/c1-15-5-7-16(8-6-15)9-10-19-12-11(13(17)18)3-2-4-14-12/h2-4H,5-10H2,1H3,(H,17,18)
InChIKeyNKOGBXLZBPXBTO-UHFFFAOYSA-N
XLogP1.12
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid
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2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
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2-[(6-chloro-1-methyl-2H-pyridin-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid (CID 82889436) is 2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid is CN1CCN(CCSc2ncccc2C(=O)O)CC1.
What is the InChIKey of 2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is NKOGBXLZBPXBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-15-5-7-16(8-6-15)9-10-19-12-11(13(17)18)3-2-4-14-12/h2-4H,5-10H2,1H3,(H,17,18).
What are the key properties of 2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid?
2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 281.38 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 82889436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).