2-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylphenyl]acetic acid

C16H21NO3S — CID 64929530

IUPAC2-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylphenyl]acetic acid
SMILESCC(Sc1ccc(CC(=O)O)cc1)C(=O)N1CCCCC1
InChIInChI=1S/C16H21NO3S/c1-12(16(20)17-9-3-2-4-10-17)21-14-7-5-13(6-8-14)11-15(18)19/h5-8,12H,2-4,9-11H2,1H3,(H,18,19)
InChIKeyMOGQPXLOLXMOEA-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.81
Rot. Bonds5

About 2-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylphenyl]acetic acid

2-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylphenyl]acetic acid (PubChem CID 64929530) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylphenyl]acetic acid
PubChem CID64929530
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name2-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylphenyl]acetic acid
SMILESCC(Sc1ccc(CC(=O)O)cc1)C(=O)N1CCCCC1
InChIInChI=1S/C16H21NO3S/c1-12(16(20)17-9-3-2-4-10-17)21-14-7-5-13(6-8-14)11-15(18)19/h5-8,12H,2-4,9-11H2,1H3,(H,18,19)
InChIKeyMOGQPXLOLXMOEA-UHFFFAOYSA-N
XLogP2.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
CID 28771690
(2R)-2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 39074926
(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 92662148
(2R)-2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 785177
(2R)-1-piperidin-1-yl-2-pyridin-4-ylsulfanylpropan-1-one
CID 125142459
N-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 27387195
2-(4-methoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 132760012
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 78882190
2-(4-amino-3-methylphenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 79147877
2-(4-amino-3-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 79149876
2-(4-methylphenyl)sulfanyl-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 131929591
(2R)-1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylpropan-1-one
CID 39073895

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylphenyl]acetic acid (CID 64929530) is 2-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylphenyl]acetic acid is CC(Sc1ccc(CC(=O)O)cc1)C(=O)N1CCCCC1.
What is the InChIKey of 2-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylphenyl]acetic acid?
The InChIKey is MOGQPXLOLXMOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12(16(20)17-9-3-2-4-10-17)21-14-7-5-13(6-8-14)11-15(18)19/h5-8,12H,2-4,9-11H2,1H3,(H,18,19).
What are the key properties of 2-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylphenyl]acetic acid?
2-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylphenyl]acetic acid has a molecular weight of 307.42 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 64929530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).