2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid

C12H14N4O3S — CID 53212658

IUPAC2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid
SMILESCC1CCN(c2nn3c(C(=O)O)cc(=O)nc3s2)CC1
InChIInChI=1S/C12H14N4O3S/c1-7-2-4-15(5-3-7)12-14-16-8(10(18)19)6-9(17)13-11(16)20-12/h6-7H,2-5H2,1H3,(H,18,19)
InChIKeyUEOYVRPZMXSKKN-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.09
Rot. Bonds2

About 2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid

2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid (PubChem CID 53212658) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid
PubChem CID53212658
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid
SMILESCC1CCN(c2nn3c(C(=O)O)cc(=O)nc3s2)CC1
InChIInChI=1S/C12H14N4O3S/c1-7-2-4-15(5-3-7)12-14-16-8(10(18)19)6-9(17)13-11(16)20-12/h6-7H,2-5H2,1H3,(H,18,19)
InChIKeyUEOYVRPZMXSKKN-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid (CID 53212658) is 2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid is CC1CCN(c2nn3c(C(=O)O)cc(=O)nc3s2)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid?
The InChIKey is UEOYVRPZMXSKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-7-2-4-15(5-3-7)12-14-16-8(10(18)19)6-9(17)13-11(16)20-12/h6-7H,2-5H2,1H3,(H,18,19).
What are the key properties of 2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid?
2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid has a molecular weight of 294.34 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 53212658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).