ethyl 7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate

C13H16N4O3S — CID 12899660

IUPACethyl 7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(=O)nc2sc(N3CCCCC3)nn12
InChIInChI=1S/C13H16N4O3S/c1-2-20-11(19)9-8-10(18)14-12-17(9)15-13(21-12)16-6-4-3-5-7-16/h8H,2-7H2,1H3
InChIKeyUCXMNDBAZSVYOW-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.32
Rot. Bonds3

About ethyl 7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate

ethyl 7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (PubChem CID 12899660) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is ethyl 7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
PubChem CID12899660
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Nameethyl 7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(=O)nc2sc(N3CCCCC3)nn12
InChIInChI=1S/C13H16N4O3S/c1-2-20-11(19)9-8-10(18)14-12-17(9)15-13(21-12)16-6-4-3-5-7-16/h8H,2-7H2,1H3
InChIKeyUCXMNDBAZSVYOW-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (CID 12899660) is ethyl 7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is CCOC(=O)c1cc(=O)nc2sc(N3CCCCC3)nn12.
What is the InChIKey of ethyl 7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The InChIKey is UCXMNDBAZSVYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-2-20-11(19)9-8-10(18)14-12-17(9)15-13(21-12)16-6-4-3-5-7-16/h8H,2-7H2,1H3.
What are the key properties of ethyl 7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
ethyl 7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 12899660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).