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

C13H16N4O3S — CID 43441443

IUPAC1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1cc(=O)n2nc(CN3CCC(C(=O)O)CC3)sc2n1
InChIInChI=1S/C13H16N4O3S/c1-8-6-11(18)17-13(14-8)21-10(15-17)7-16-4-2-9(3-5-16)12(19)20/h6,9H,2-5,7H2,1H3,(H,19,20)
InChIKeyUXVXIZCJFSOUHA-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.76
Rot. Bonds3

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

1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 43441443) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-4-carboxylic acid
PubChem CID43441443
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1cc(=O)n2nc(CN3CCC(C(=O)O)CC3)sc2n1
InChIInChI=1S/C13H16N4O3S/c1-8-6-11(18)17-13(14-8)21-10(15-17)7-16-4-2-9(3-5-16)12(19)20/h6,9H,2-5,7H2,1H3,(H,19,20)
InChIKeyUXVXIZCJFSOUHA-UHFFFAOYSA-N
XLogP0.76
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 ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-(5-Methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid
CID 122176206
Ethyl 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylate
CID 8426196
Methyl 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate
CID 8754696
Methyl 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylate
CID 8754697
1-O-tert-butyl 4-O-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl] piperidine-1,4-dicarboxylate
CID 8998765
(7-Methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059504
7-Methyl-2-[(4-methylpiperidin-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 9444155
Ethyl 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-4-carboxylate
CID 24507085
1-[(7-Methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-4-carboxamide
CID 43033736
1-[(7-Methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylic acid
CID 43440736
1-[(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylic acid
CID 43441506
1-[(5-Oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylic acid
CID 43441594

Frequently Asked Questions

What is the IUPAC name of 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-4-carboxylic acid (CID 43441443) is 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-4-carboxylic acid is Cc1cc(=O)n2nc(CN3CCC(C(=O)O)CC3)sc2n1.
What is the InChIKey of 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is UXVXIZCJFSOUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-8-6-11(18)17-13(14-8)21-10(15-17)7-16-4-2-9(3-5-16)12(19)20/h6,9H,2-5,7H2,1H3,(H,19,20).
What are the key properties of 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-4-carboxylic acid?
1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 43441443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).