2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azetidin-3-yl]acetic acid

C12H14N4O3S — CID 64618674

IUPAC2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azetidin-3-yl]acetic acid
SMILESCc1cc(=O)n2nc(CN3CC(CC(=O)O)C3)sc2n1
InChIInChI=1S/C12H14N4O3S/c1-7-2-10(17)16-12(13-7)20-9(14-16)6-15-4-8(5-15)3-11(18)19/h2,8H,3-6H2,1H3,(H,18,19)
InChIKeyKZFBMZHUKAVWIS-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.37
Rot. Bonds4

About 2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azetidin-3-yl]acetic acid

2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azetidin-3-yl]acetic acid (PubChem CID 64618674) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azetidin-3-yl]acetic acid
PubChem CID64618674
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azetidin-3-yl]acetic acid
SMILESCc1cc(=O)n2nc(CN3CC(CC(=O)O)C3)sc2n1
InChIInChI=1S/C12H14N4O3S/c1-7-2-10(17)16-12(13-7)20-9(14-16)6-15-4-8(5-15)3-11(18)19/h2,8H,3-6H2,1H3,(H,18,19)
InChIKeyKZFBMZHUKAVWIS-UHFFFAOYSA-N
XLogP0.37
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azetidin-3-yl]acetic acid (CID 64618674) is 2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azetidin-3-yl]acetic acid is Cc1cc(=O)n2nc(CN3CC(CC(=O)O)C3)sc2n1.
What is the InChIKey of 2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azetidin-3-yl]acetic acid?
The InChIKey is KZFBMZHUKAVWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-7-2-10(17)16-12(13-7)20-9(14-16)6-15-4-8(5-15)3-11(18)19/h2,8H,3-6H2,1H3,(H,18,19).
What are the key properties of 2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azetidin-3-yl]acetic acid?
2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azetidin-3-yl]acetic acid has a molecular weight of 294.34 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64618674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).