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

C12H14N4O3S — CID 43440922

IUPAC1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(Cc2cc(=O)n3ncsc3n2)C1
InChIInChI=1S/C12H14N4O3S/c17-10-4-9(14-12-16(10)13-7-20-12)6-15-3-1-2-8(5-15)11(18)19/h4,7-8H,1-3,5-6H2,(H,18,19)
InChIKeyJGISLIWKQAPHHG-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.45
Rot. Bonds3

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

1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 43440922) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid
PubChem CID43440922
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(Cc2cc(=O)n3ncsc3n2)C1
InChIInChI=1S/C12H14N4O3S/c17-10-4-9(14-12-16(10)13-7-20-12)6-15-3-1-2-8(5-15)11(18)19/h4,7-8H,1-3,5-6H2,(H,18,19)
InChIKeyJGISLIWKQAPHHG-UHFFFAOYSA-N
XLogP0.45
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

7-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 103976311
7-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 60690141
7-[(4-hydroxy-4-methylazepan-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 107407835
7-[[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 102935481
methyl (3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate
CID 79046296
1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 43440901
1-[(6-amino-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 18771697
methyl 4-hydroxy-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate
CID 115971709
1-[(1-phenylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid
CID 62885515
1-(1-benzothiophen-2-ylmethyl)piperidine-3-carboxylic acid
CID 4313757
7-[(3-hydroxypiperidin-1-yl)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47103117
1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]piperidine-3-carboxylic acid
CID 43440721

Frequently Asked Questions

What is the IUPAC name of 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid (CID 43440922) is 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(Cc2cc(=O)n3ncsc3n2)C1.
What is the InChIKey of 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is JGISLIWKQAPHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c17-10-4-9(14-12-16(10)13-7-20-12)6-15-3-1-2-8(5-15)11(18)19/h4,7-8H,1-3,5-6H2,(H,18,19).
What are the key properties of 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid?
1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 294.34 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 43440922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).