2-[1-(2-methylsulfanylpyridine-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid

C13H15N3O4S — CID 62034402

IUPAC2-[1-(2-methylsulfanylpyridine-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid
SMILESCSc1ncccc1C(=O)N1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C13H15N3O4S/c1-21-12-8(3-2-4-15-12)13(20)16-6-5-14-11(19)9(16)7-10(17)18/h2-4,9H,5-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyQAJCBFJTHTZLHY-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.22
Rot. Bonds4

About 2-[1-(2-methylsulfanylpyridine-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid

2-[1-(2-methylsulfanylpyridine-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid (PubChem CID 62034402) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[1-(2-methylsulfanylpyridine-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-methylsulfanylpyridine-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid
PubChem CID62034402
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name2-[1-(2-methylsulfanylpyridine-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid
SMILESCSc1ncccc1C(=O)N1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C13H15N3O4S/c1-21-12-8(3-2-4-15-12)13(20)16-6-5-14-11(19)9(16)7-10(17)18/h2-4,9H,5-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyQAJCBFJTHTZLHY-UHFFFAOYSA-N
XLogP0.22
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 79614868
2-[1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 115596375
2-[1-(3-methoxypyridine-4-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 105063202
2-[1-(2-hydroxy-5-methylbenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 62034046
N-methyl-2-[1-(2-methylsulfanylbenzoyl)-3-oxopiperazin-2-yl]acetamide
CID 91768233
1-(2-methylsulfanylpyridine-3-carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107433153
2-[1-(2,5-dibromothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 103790399
2-[1-(4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 62032410
methyl 2-[(2R)-1-[2-(1H-imidazol-2-yl)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 95192507
2-[1-(furan-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 62034409
3-ethyl-4-(2-methylbenzoyl)piperazin-2-one
CID 63601884
methyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 3994011

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylsulfanylpyridine-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-(2-methylsulfanylpyridine-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid (CID 62034402) is 2-[1-(2-methylsulfanylpyridine-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-methylsulfanylpyridine-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(2-methylsulfanylpyridine-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid is CSc1ncccc1C(=O)N1CCNC(=O)C1CC(=O)O.
What is the InChIKey of 2-[1-(2-methylsulfanylpyridine-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is QAJCBFJTHTZLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-21-12-8(3-2-4-15-12)13(20)16-6-5-14-11(19)9(16)7-10(17)18/h2-4,9H,5-7H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-[1-(2-methylsulfanylpyridine-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid?
2-[1-(2-methylsulfanylpyridine-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 309.35 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylsulfanylpyridine-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 62034402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).