2-pyridin-3-ylpropanoic acid;S-[1-(3-pyridin-3-ylpropanoyl)azetidin-3-yl] ethanethioate

C21H25N3O4S — CID 162190949

IUPAC2-pyridin-3-ylpropanoic acid;S-[1-(3-pyridin-3-ylpropanoyl)azetidin-3-yl] ethanethioate
SMILESCC(=O)SC1CN(C(=O)CCc2cccnc2)C1.CC(C(=O)O)c1cccnc1
InChIInChI=1S/C13H16N2O2S.C8H9NO2/c1-10(16)18-12-8-15(9-12)13(17)5-4-11-3-2-6-14-7-11;1-6(8(10)11)7-3-2-4-9-5-7/h2-3,6-7,12H,4-5,8-9H2,1H3;2-6H,1H3,(H,10,11)
InChIKeyZQHFTDJXUGIVJR-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.77
Rot. Bonds6

About 2-pyridin-3-ylpropanoic acid;S-[1-(3-pyridin-3-ylpropanoyl)azetidin-3-yl] ethanethioate

2-pyridin-3-ylpropanoic acid;S-[1-(3-pyridin-3-ylpropanoyl)azetidin-3-yl] ethanethioate (PubChem CID 162190949) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-pyridin-3-ylpropanoic acid;S-[1-(3-pyridin-3-ylpropanoyl)azetidin-3-yl] ethanethioate.

Molecular Properties

Compound Name2-pyridin-3-ylpropanoic acid;S-[1-(3-pyridin-3-ylpropanoyl)azetidin-3-yl] ethanethioate
PubChem CID162190949
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name2-pyridin-3-ylpropanoic acid;S-[1-(3-pyridin-3-ylpropanoyl)azetidin-3-yl] ethanethioate
SMILESCC(=O)SC1CN(C(=O)CCc2cccnc2)C1.CC(C(=O)O)c1cccnc1
InChIInChI=1S/C13H16N2O2S.C8H9NO2/c1-10(16)18-12-8-15(9-12)13(17)5-4-11-3-2-6-14-7-11;1-6(8(10)11)7-3-2-4-9-5-7/h2-3,6-7,12H,4-5,8-9H2,1H3;2-6H,1H3,(H,10,11)
InChIKeyZQHFTDJXUGIVJR-UHFFFAOYSA-N
XLogP2.77
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1-aminoethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 81487520
1-[4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 175657779
1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 110108424
1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one
CID 72696638
N-[1-(3-pyridin-3-ylpropanoyl)piperidin-3-yl]acetamide
CID 75461375
1,1-dimethyl-3-[4-propan-2-yl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]urea
CID 156606497
3-phenyl-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one
CID 56907792
(2R)-2-cyclohexyl-2-phenyl-N-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetamide
CID 92852526
1-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 115276545
[(1S)-1-phenylethyl] 3-pyridin-3-ylpropanoate
CID 101402334
2-methyl-4-pyridin-3-ylbutanoic acid
CID 79004008
1-(4-phenylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 110853162

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-ylpropanoic acid;S-[1-(3-pyridin-3-ylpropanoyl)azetidin-3-yl] ethanethioate?
The IUPAC name of 2-pyridin-3-ylpropanoic acid;S-[1-(3-pyridin-3-ylpropanoyl)azetidin-3-yl] ethanethioate (CID 162190949) is 2-pyridin-3-ylpropanoic acid;S-[1-(3-pyridin-3-ylpropanoyl)azetidin-3-yl] ethanethioate.
What is the SMILES notation for 2-pyridin-3-ylpropanoic acid;S-[1-(3-pyridin-3-ylpropanoyl)azetidin-3-yl] ethanethioate?
The canonical SMILES for 2-pyridin-3-ylpropanoic acid;S-[1-(3-pyridin-3-ylpropanoyl)azetidin-3-yl] ethanethioate is CC(=O)SC1CN(C(=O)CCc2cccnc2)C1.CC(C(=O)O)c1cccnc1.
What is the InChIKey of 2-pyridin-3-ylpropanoic acid;S-[1-(3-pyridin-3-ylpropanoyl)azetidin-3-yl] ethanethioate?
The InChIKey is ZQHFTDJXUGIVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S.C8H9NO2/c1-10(16)18-12-8-15(9-12)13(17)5-4-11-3-2-6-14-7-11;1-6(8(10)11)7-3-2-4-9-5-7/h2-3,6-7,12H,4-5,8-9H2,1H3;2-6H,1H3,(H,10,11).
What are the key properties of 2-pyridin-3-ylpropanoic acid;S-[1-(3-pyridin-3-ylpropanoyl)azetidin-3-yl] ethanethioate?
2-pyridin-3-ylpropanoic acid;S-[1-(3-pyridin-3-ylpropanoyl)azetidin-3-yl] ethanethioate has a molecular weight of 415.52 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-ylpropanoic acid;S-[1-(3-pyridin-3-ylpropanoyl)azetidin-3-yl] ethanethioate is sourced from PubChem (CID 162190949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).