3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-2-yl]propanoic acid

C15H20N2O3S — CID 62217286

IUPAC3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1C(=O)CSc1ccncc1
InChIInChI=1S/C15H20N2O3S/c18-14(11-21-13-6-8-16-9-7-13)17-10-2-1-3-12(17)4-5-15(19)20/h6-9,12H,1-5,10-11H2,(H,19,20)
InChIKeyYYTZQQORUMPDQG-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.42
Rot. Bonds6

About 3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-2-yl]propanoic acid

3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-2-yl]propanoic acid (PubChem CID 62217286) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-2-yl]propanoic acid
PubChem CID62217286
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1C(=O)CSc1ccncc1
InChIInChI=1S/C15H20N2O3S/c18-14(11-21-13-6-8-16-9-7-13)17-10-2-1-3-12(17)4-5-15(19)20/h6-9,12H,1-5,10-11H2,(H,19,20)
InChIKeyYYTZQQORUMPDQG-UHFFFAOYSA-N
XLogP2.42
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 79030516
3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid
CID 62217465
2-(4-bromophenyl)sulfanyl-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 60741401
1-[2-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 112748355
3-[1-(1-pyridin-4-ylethyl)piperidin-2-yl]propanoic acid
CID 65062430
3-[1-(3-bromopyridine-4-carbonyl)piperidin-2-yl]propanoic acid
CID 120536755
2-[1-(2-phenylsulfanylacetyl)pyrrolidin-2-yl]acetic acid
CID 61371865
3-[1-(pyridine-3-carbonyl)piperidin-2-yl]propanoic acid
CID 62215598
3-[(2R)-1-(2-pyrazol-1-ylacetyl)piperidin-2-yl]propanoic acid
CID 94373970
1-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 71983259
2-[1-(2-pyridin-4-ylacetyl)piperidin-2-yl]acetic acid
CID 54899853
3-[1-[2-(cyanomethylsulfanyl)acetyl]piperidin-2-yl]propanoic acid
CID 62216603

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-2-yl]propanoic acid (CID 62217286) is 3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-2-yl]propanoic acid is O=C(O)CCC1CCCCN1C(=O)CSc1ccncc1.
What is the InChIKey of 3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-2-yl]propanoic acid?
The InChIKey is YYTZQQORUMPDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-14(11-21-13-6-8-16-9-7-13)17-10-2-1-3-12(17)4-5-15(19)20/h6-9,12H,1-5,10-11H2,(H,19,20).
What are the key properties of 3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-2-yl]propanoic acid?
3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-2-yl]propanoic acid has a molecular weight of 308.40 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 62217286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).