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

C12H14N4O3S — CID 43441594

IUPAC1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cc(=O)n3ncsc3n2)CC1
InChIInChI=1S/C12H14N4O3S/c17-10-5-9(14-12-16(10)13-7-20-12)6-15-3-1-8(2-4-15)11(18)19/h5,7-8H,1-4,6H2,(H,18,19)
InChIKeyRDNGEEQDRXEDBE-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-4-carboxylic acid

1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 43441594) 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-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylic acid
PubChem CID43441594
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-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cc(=O)n3ncsc3n2)CC1
InChIInChI=1S/C12H14N4O3S/c17-10-5-9(14-12-16(10)13-7-20-12)6-15-3-1-8(2-4-15)11(18)19/h5,7-8H,1-4,6H2,(H,18,19)
InChIKeyRDNGEEQDRXEDBE-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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylic acid (CID 43441594) is 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2cc(=O)n3ncsc3n2)CC1.
What is the InChIKey of 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is RDNGEEQDRXEDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c17-10-5-9(14-12-16(10)13-7-20-12)6-15-3-1-8(2-4-15)11(18)19/h5,7-8H,1-4,6H2,(H,18,19).
What are the key properties of 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylic acid?
1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-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-4-carboxylic acid is sourced from PubChem (CID 43441594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).