1-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid

C12H14N4O3S — CID 122176206

IUPAC1-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid
SMILESCc1cc(=O)nc2sc(N3CCC(C(=O)O)CC3)nn12
InChIInChI=1S/C12H14N4O3S/c1-7-6-9(17)13-11-16(7)14-12(20-11)15-4-2-8(3-5-15)10(18)19/h6,8H,2-5H2,1H3,(H,18,19)
InChIKeyIRVIJVYBZUDUOS-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.76
Rot. Bonds2

About 1-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid

1-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid (PubChem CID 122176206) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 1-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid
PubChem CID122176206
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name1-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid
SMILESCc1cc(=O)nc2sc(N3CCC(C(=O)O)CC3)nn12
InChIInChI=1S/C12H14N4O3S/c1-7-6-9(17)13-11-16(7)14-12(20-11)15-4-2-8(3-5-15)10(18)19/h6,8H,2-5H2,1H3,(H,18,19)
InChIKeyIRVIJVYBZUDUOS-UHFFFAOYSA-N
XLogP0.76
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid (CID 122176206) is 1-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid is Cc1cc(=O)nc2sc(N3CCC(C(=O)O)CC3)nn12.
What is the InChIKey of 1-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid?
The InChIKey is IRVIJVYBZUDUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-7-6-9(17)13-11-16(7)14-12(20-11)15-4-2-8(3-5-15)10(18)19/h6,8H,2-5H2,1H3,(H,18,19).
What are the key properties of 1-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid?
1-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid has a molecular weight of 294.34 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 122176206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).