5-oxo-1-(2-pyridin-4-ylsulfanylacetyl)piperazine-2-carboxylic acid

C12H13N3O4S — CID 107432749

IUPAC5-oxo-1-(2-pyridin-4-ylsulfanylacetyl)piperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)CSc2ccncc2)C(C(=O)O)CN1
InChIInChI=1S/C12H13N3O4S/c16-10-6-15(9(5-14-10)12(18)19)11(17)7-20-8-1-3-13-4-2-8/h1-4,9H,5-7H2,(H,14,16)(H,18,19)
InChIKeyKVCFWIMKVBOIGT-UHFFFAOYSA-N
MW295.32 g/mol
LogP-0.41
Rot. Bonds4

About 5-oxo-1-(2-pyridin-4-ylsulfanylacetyl)piperazine-2-carboxylic acid

5-oxo-1-(2-pyridin-4-ylsulfanylacetyl)piperazine-2-carboxylic acid (PubChem CID 107432749) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 5-oxo-1-(2-pyridin-4-ylsulfanylacetyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-(2-pyridin-4-ylsulfanylacetyl)piperazine-2-carboxylic acid
PubChem CID107432749
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name5-oxo-1-(2-pyridin-4-ylsulfanylacetyl)piperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)CSc2ccncc2)C(C(=O)O)CN1
InChIInChI=1S/C12H13N3O4S/c16-10-6-15(9(5-14-10)12(18)19)11(17)7-20-8-1-3-13-4-2-8/h1-4,9H,5-7H2,(H,14,16)(H,18,19)
InChIKeyKVCFWIMKVBOIGT-UHFFFAOYSA-N
XLogP-0.41
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-fluorophenyl)sulfanylacetyl]-5-oxopiperazine-2-carboxylic acid
CID 107432996
(2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 64714414
5-oxo-1-(2-propan-2-ylsulfanylacetyl)piperazine-2-carboxylic acid
CID 107432944
4-methoxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 43359751
1-[2-(4-fluorophenoxy)acetyl]-5-oxopiperazine-2-carboxylic acid
CID 107433138
1-benzoyl-5-oxopiperazine-2-carboxylic acid
CID 107432787
1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-5-oxopiperazine-2-carboxylic acid
CID 107432868
(3R)-2-(2-pyridin-4-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94868095
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-oxopiperazine-2-carboxylic acid
CID 107432921
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 79030516
1-octanoyl-5-oxopiperazine-2-carboxylic acid
CID 107432834
5-oxo-1-(pyridazine-4-carbonyl)piperazine-2-carboxylic acid
CID 107433192

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(2-pyridin-4-ylsulfanylacetyl)piperazine-2-carboxylic acid?
The IUPAC name of 5-oxo-1-(2-pyridin-4-ylsulfanylacetyl)piperazine-2-carboxylic acid (CID 107432749) is 5-oxo-1-(2-pyridin-4-ylsulfanylacetyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 5-oxo-1-(2-pyridin-4-ylsulfanylacetyl)piperazine-2-carboxylic acid?
The canonical SMILES for 5-oxo-1-(2-pyridin-4-ylsulfanylacetyl)piperazine-2-carboxylic acid is O=C1CN(C(=O)CSc2ccncc2)C(C(=O)O)CN1.
What is the InChIKey of 5-oxo-1-(2-pyridin-4-ylsulfanylacetyl)piperazine-2-carboxylic acid?
The InChIKey is KVCFWIMKVBOIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c16-10-6-15(9(5-14-10)12(18)19)11(17)7-20-8-1-3-13-4-2-8/h1-4,9H,5-7H2,(H,14,16)(H,18,19).
What are the key properties of 5-oxo-1-(2-pyridin-4-ylsulfanylacetyl)piperazine-2-carboxylic acid?
5-oxo-1-(2-pyridin-4-ylsulfanylacetyl)piperazine-2-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of -0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(2-pyridin-4-ylsulfanylacetyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 107432749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).