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

C13H16N4O3S — CID 60672465

IUPACmethyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2cc(=O)n3ncsc3n2)CC1
InChIInChI=1S/C13H16N4O3S/c1-20-12(19)9-2-4-16(5-3-9)7-10-6-11(18)17-13(15-10)21-8-14-17/h6,8-9H,2-5,7H2,1H3
InChIKeyRSSKPHLRVUSGMA-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.54
Rot. Bonds3

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

methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylate (PubChem CID 60672465) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylate
PubChem CID60672465
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Namemethyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2cc(=O)n3ncsc3n2)CC1
InChIInChI=1S/C13H16N4O3S/c1-20-12(19)9-2-4-16(5-3-9)7-10-6-11(18)17-13(15-10)21-8-14-17/h6,8-9H,2-5,7H2,1H3
InChIKeyRSSKPHLRVUSGMA-UHFFFAOYSA-N
XLogP0.54
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylate (CID 60672465) is methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2cc(=O)n3ncsc3n2)CC1.
What is the InChIKey of methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylate?
The InChIKey is RSSKPHLRVUSGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-20-12(19)9-2-4-16(5-3-9)7-10-6-11(18)17-13(15-10)21-8-14-17/h6,8-9H,2-5,7H2,1H3.
What are the key properties of methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylate?
methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 60672465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).