1-(2-methylsulfanylpyridine-3-carbonyl)-5-oxopiperazine-2-carboxylic acid

C12H13N3O4S — CID 107433153

IUPAC1-(2-methylsulfanylpyridine-3-carbonyl)-5-oxopiperazine-2-carboxylic acid
SMILESCSc1ncccc1C(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C12H13N3O4S/c1-20-10-7(3-2-4-13-10)11(17)15-6-9(16)14-5-8(15)12(18)19/h2-4,8H,5-6H2,1H3,(H,14,16)(H,18,19)
InChIKeyXKDUDMKBSNKDBV-UHFFFAOYSA-N
MW295.32 g/mol
LogP-0.17
Rot. Bonds3

About 1-(2-methylsulfanylpyridine-3-carbonyl)-5-oxopiperazine-2-carboxylic acid

1-(2-methylsulfanylpyridine-3-carbonyl)-5-oxopiperazine-2-carboxylic acid (PubChem CID 107433153) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 1-(2-methylsulfanylpyridine-3-carbonyl)-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfanylpyridine-3-carbonyl)-5-oxopiperazine-2-carboxylic acid
PubChem CID107433153
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name1-(2-methylsulfanylpyridine-3-carbonyl)-5-oxopiperazine-2-carboxylic acid
SMILESCSc1ncccc1C(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C12H13N3O4S/c1-20-10-7(3-2-4-13-10)11(17)15-6-9(16)14-5-8(15)12(18)19/h2-4,8H,5-6H2,1H3,(H,14,16)(H,18,19)
InChIKeyXKDUDMKBSNKDBV-UHFFFAOYSA-N
XLogP-0.17
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylpyridine-3-carbonyl)-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-(2-methylsulfanylpyridine-3-carbonyl)-5-oxopiperazine-2-carboxylic acid (CID 107433153) is 1-(2-methylsulfanylpyridine-3-carbonyl)-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfanylpyridine-3-carbonyl)-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfanylpyridine-3-carbonyl)-5-oxopiperazine-2-carboxylic acid is CSc1ncccc1C(=O)N1CC(=O)NCC1C(=O)O.
What is the InChIKey of 1-(2-methylsulfanylpyridine-3-carbonyl)-5-oxopiperazine-2-carboxylic acid?
The InChIKey is XKDUDMKBSNKDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-20-10-7(3-2-4-13-10)11(17)15-6-9(16)14-5-8(15)12(18)19/h2-4,8H,5-6H2,1H3,(H,14,16)(H,18,19).
What are the key properties of 1-(2-methylsulfanylpyridine-3-carbonyl)-5-oxopiperazine-2-carboxylic acid?
1-(2-methylsulfanylpyridine-3-carbonyl)-5-oxopiperazine-2-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylpyridine-3-carbonyl)-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107433153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).