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

C13H16N4O3S — CID 63137504

IUPAC3-methyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(Cc2cc(=O)n3ncsc3n2)C1
InChIInChI=1S/C13H16N4O3S/c1-13(11(19)20)3-2-4-16(7-13)6-9-5-10(18)17-12(15-9)21-8-14-17/h5,8H,2-4,6-7H2,1H3,(H,19,20)
InChIKeyYIPLTKOXTCQKCN-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.84
Rot. Bonds3

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

3-methyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 63137504) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-methyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid
PubChem CID63137504
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name3-methyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(Cc2cc(=O)n3ncsc3n2)C1
InChIInChI=1S/C13H16N4O3S/c1-13(11(19)20)3-2-4-16(7-13)6-9-5-10(18)17-12(15-9)21-8-14-17/h5,8H,2-4,6-7H2,1H3,(H,19,20)
InChIKeyYIPLTKOXTCQKCN-UHFFFAOYSA-N
XLogP0.84
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid (CID 63137504) is 3-methyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(Cc2cc(=O)n3ncsc3n2)C1.
What is the InChIKey of 3-methyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is YIPLTKOXTCQKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-13(11(19)20)3-2-4-16(7-13)6-9-5-10(18)17-12(15-9)21-8-14-17/h5,8H,2-4,6-7H2,1H3,(H,19,20).
What are the key properties of 3-methyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid?
3-methyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 63137504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).