4-(2-pyridin-3-ylacetyl)thiomorpholine-3-carboxylic acid

C12H14N2O3S — CID 82900776

IUPAC4-(2-pyridin-3-ylacetyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)Cc1cccnc1
InChIInChI=1S/C12H14N2O3S/c15-11(6-9-2-1-3-13-7-9)14-4-5-18-8-10(14)12(16)17/h1-3,7,10H,4-6,8H2,(H,16,17)
InChIKeyNRKXBIHFOCBBOM-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.65
Rot. Bonds3

About 4-(2-pyridin-3-ylacetyl)thiomorpholine-3-carboxylic acid

4-(2-pyridin-3-ylacetyl)thiomorpholine-3-carboxylic acid (PubChem CID 82900776) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-(2-pyridin-3-ylacetyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-pyridin-3-ylacetyl)thiomorpholine-3-carboxylic acid
PubChem CID82900776
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name4-(2-pyridin-3-ylacetyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)Cc1cccnc1
InChIInChI=1S/C12H14N2O3S/c15-11(6-9-2-1-3-13-7-9)14-4-5-18-8-10(14)12(16)17/h1-3,7,10H,4-6,8H2,(H,16,17)
InChIKeyNRKXBIHFOCBBOM-UHFFFAOYSA-N
XLogP0.65
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(pyridin-3-ylmethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82903979
2-pyridin-3-yl-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
CID 18915165
4-(2-thiophen-3-ylacetyl)thiomorpholine-3-carboxylic acid
CID 78979377
4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid
CID 78979641
(4S)-N-benzyl-3-(2-pyridin-3-ylacetyl)-1,3-thiazolidine-4-carboxamide
CID 97212140
4-[2-(4-ethoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid
CID 78979759
(4R)-3-(pyridin-3-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61200404
(4R)-3-(2-pyridin-3-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61203852
4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid
CID 82900694
4-(3-fluoropyridine-4-carbonyl)thiomorpholine-3-carboxylic acid
CID 82901483
(2R,4S)-4-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 50975830
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 79030214

Frequently Asked Questions

What is the IUPAC name of 4-(2-pyridin-3-ylacetyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(2-pyridin-3-ylacetyl)thiomorpholine-3-carboxylic acid (CID 82900776) is 4-(2-pyridin-3-ylacetyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(2-pyridin-3-ylacetyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(2-pyridin-3-ylacetyl)thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)Cc1cccnc1.
What is the InChIKey of 4-(2-pyridin-3-ylacetyl)thiomorpholine-3-carboxylic acid?
The InChIKey is NRKXBIHFOCBBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c15-11(6-9-2-1-3-13-7-9)14-4-5-18-8-10(14)12(16)17/h1-3,7,10H,4-6,8H2,(H,16,17).
What are the key properties of 4-(2-pyridin-3-ylacetyl)thiomorpholine-3-carboxylic acid?
4-(2-pyridin-3-ylacetyl)thiomorpholine-3-carboxylic acid has a molecular weight of 266.32 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyridin-3-ylacetyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82900776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).