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

C13H16N4O2S — CID 62654234

IUPAC1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-2-carbaldehyde
SMILESCc1cc(=O)n2nc(CN3CCCCC3C=O)sc2n1
InChIInChI=1S/C13H16N4O2S/c1-9-6-12(19)17-13(14-9)20-11(15-17)7-16-5-3-2-4-10(16)8-18/h6,8,10H,2-5,7H2,1H3
InChIKeyZLFJFTLOBWGQRT-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.01
Rot. Bonds3

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

1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-2-carbaldehyde (PubChem CID 62654234) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-2-carbaldehyde
PubChem CID62654234
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-2-carbaldehyde
SMILESCc1cc(=O)n2nc(CN3CCCCC3C=O)sc2n1
InChIInChI=1S/C13H16N4O2S/c1-9-6-12(19)17-13(14-9)20-11(15-17)7-16-5-3-2-4-10(16)8-18/h6,8,10H,2-5,7H2,1H3
InChIKeyZLFJFTLOBWGQRT-UHFFFAOYSA-N
XLogP1.01
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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-2-carbaldehyde?
The IUPAC name of 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-2-carbaldehyde (CID 62654234) is 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-2-carbaldehyde.
What is the SMILES notation for 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-2-carbaldehyde?
The canonical SMILES for 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-2-carbaldehyde is Cc1cc(=O)n2nc(CN3CCCCC3C=O)sc2n1.
What is the InChIKey of 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-2-carbaldehyde?
The InChIKey is ZLFJFTLOBWGQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-9-6-12(19)17-13(14-9)20-11(15-17)7-16-5-3-2-4-10(16)8-18/h6,8,10H,2-5,7H2,1H3.
What are the key properties of 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-2-carbaldehyde?
1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-2-carbaldehyde has a molecular weight of 292.36 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 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-2-carbaldehyde is sourced from PubChem (CID 62654234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).