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

C14H18N4O2S — CID 62655022

IUPAC1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carbaldehyde
SMILESCCc1nn2c(=O)cc(CN3CCC(C=O)CC3)nc2s1
InChIInChI=1S/C14H18N4O2S/c1-2-12-16-18-13(20)7-11(15-14(18)21-12)8-17-5-3-10(9-19)4-6-17/h7,9-10H,2-6,8H2,1H3
InChIKeyXWAJYJJPVAPSNQ-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.12
Rot. Bonds4

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

1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carbaldehyde (PubChem CID 62655022) 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-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carbaldehyde
PubChem CID62655022
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-4-carbaldehyde
SMILESCCc1nn2c(=O)cc(CN3CCC(C=O)CC3)nc2s1
InChIInChI=1S/C14H18N4O2S/c1-2-12-16-18-13(20)7-11(15-14(18)21-12)8-17-5-3-10(9-19)4-6-17/h7,9-10H,2-6,8H2,1H3
InChIKeyXWAJYJJPVAPSNQ-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
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-4-carbaldehyde?
The IUPAC name of 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carbaldehyde (CID 62655022) is 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carbaldehyde is CCc1nn2c(=O)cc(CN3CCC(C=O)CC3)nc2s1.
What is the InChIKey of 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carbaldehyde?
The InChIKey is XWAJYJJPVAPSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-2-12-16-18-13(20)7-11(15-14(18)21-12)8-17-5-3-10(9-19)4-6-17/h7,9-10H,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-4-carbaldehyde?
1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carbaldehyde has a molecular weight of 306.39 g/mol, XLogP of 1.12, 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-4-carbaldehyde is sourced from PubChem (CID 62655022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).