7-(azetidin-3-ylmethylsulfanylmethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C12H16N4OS2 — CID 66290331

IUPAC7-(azetidin-3-ylmethylsulfanylmethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CSCC3CNC3)nc2s1
InChIInChI=1S/C12H16N4OS2/c1-2-10-15-16-11(17)3-9(14-12(16)19-10)7-18-6-8-4-13-5-8/h3,8,13H,2,4-7H2,1H3
InChIKeyAJOOOTJFDLAPMM-UHFFFAOYSA-N
MW296.42 g/mol
LogP1.17
Rot. Bonds5

About 7-(azetidin-3-ylmethylsulfanylmethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-(azetidin-3-ylmethylsulfanylmethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 66290331) has the molecular formula C12H16N4OS2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 7-(azetidin-3-ylmethylsulfanylmethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-(azetidin-3-ylmethylsulfanylmethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID66290331
Molecular FormulaC12H16N4OS2
Molecular Weight296.42 g/mol
Exact Mass296.08
IUPAC Name7-(azetidin-3-ylmethylsulfanylmethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CSCC3CNC3)nc2s1
InChIInChI=1S/C12H16N4OS2/c1-2-10-15-16-11(17)3-9(14-12(16)19-10)7-18-6-8-4-13-5-8/h3,8,13H,2,4-7H2,1H3
InChIKeyAJOOOTJFDLAPMM-UHFFFAOYSA-N
XLogP1.17
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(azetidin-3-ylmethylsulfanylmethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-(azetidin-3-ylmethylsulfanylmethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 66290331) is 7-(azetidin-3-ylmethylsulfanylmethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-(azetidin-3-ylmethylsulfanylmethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-(azetidin-3-ylmethylsulfanylmethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CSCC3CNC3)nc2s1.
What is the InChIKey of 7-(azetidin-3-ylmethylsulfanylmethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is AJOOOTJFDLAPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS2/c1-2-10-15-16-11(17)3-9(14-12(16)19-10)7-18-6-8-4-13-5-8/h3,8,13H,2,4-7H2,1H3.
What are the key properties of 7-(azetidin-3-ylmethylsulfanylmethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-(azetidin-3-ylmethylsulfanylmethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 296.42 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azetidin-3-ylmethylsulfanylmethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 66290331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).