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

C14H18N4O2S — CID 62655358

IUPAC1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carbaldehyde
SMILESCCc1nn2c(=O)cc(CN3CCCCC3C=O)nc2s1
InChIInChI=1S/C14H18N4O2S/c1-2-12-16-18-13(20)7-10(15-14(18)21-12)8-17-6-4-3-5-11(17)9-19/h7,9,11H,2-6,8H2,1H3
InChIKeyOEIJAIMVOUUTER-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.27
Rot. Bonds4

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

1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carbaldehyde (PubChem CID 62655358) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carbaldehyde
PubChem CID62655358
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carbaldehyde
SMILESCCc1nn2c(=O)cc(CN3CCCCC3C=O)nc2s1
InChIInChI=1S/C14H18N4O2S/c1-2-12-16-18-13(20)7-10(15-14(18)21-12)8-17-6-4-3-5-11(17)9-19/h7,9,11H,2-6,8H2,1H3
InChIKeyOEIJAIMVOUUTER-UHFFFAOYSA-N
XLogP1.27
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.27
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-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carbaldehyde?
The IUPAC name of 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carbaldehyde (CID 62655358) is 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carbaldehyde.
What is the SMILES notation for 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carbaldehyde?
The canonical SMILES for 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carbaldehyde is CCc1nn2c(=O)cc(CN3CCCCC3C=O)nc2s1.
What is the InChIKey of 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carbaldehyde?
The InChIKey is OEIJAIMVOUUTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-2-12-16-18-13(20)7-10(15-14(18)21-12)8-17-6-4-3-5-11(17)9-19/h7,9,11H,2-6,8H2,1H3.
What are the key properties of 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carbaldehyde?
1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carbaldehyde has a molecular weight of 306.39 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carbaldehyde is sourced from PubChem (CID 62655358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).