3-[ethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid

C12H16N4O3S — CID 62825862

IUPAC3-[ethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid
SMILESCCN(Cc1cc(=O)n2ncsc2n1)C(C)CC(=O)O
InChIInChI=1S/C12H16N4O3S/c1-3-15(8(2)4-11(18)19)6-9-5-10(17)16-12(14-9)20-7-13-16/h5,7-8H,3-4,6H2,1-2H3,(H,18,19)
InChIKeyMJKPFOZXZIUTJE-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.84
Rot. Bonds6

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

3-[ethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid (PubChem CID 62825862) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-[ethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid
PubChem CID62825862
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name3-[ethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid
SMILESCCN(Cc1cc(=O)n2ncsc2n1)C(C)CC(=O)O
InChIInChI=1S/C12H16N4O3S/c1-3-15(8(2)4-11(18)19)6-9-5-10(17)16-12(14-9)20-7-13-16/h5,7-8H,3-4,6H2,1-2H3,(H,18,19)
InChIKeyMJKPFOZXZIUTJE-UHFFFAOYSA-N
XLogP0.84
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[ethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid (CID 62825862) is 3-[ethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid is CCN(Cc1cc(=O)n2ncsc2n1)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid?
The InChIKey is MJKPFOZXZIUTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-3-15(8(2)4-11(18)19)6-9-5-10(17)16-12(14-9)20-7-13-16/h5,7-8H,3-4,6H2,1-2H3,(H,18,19).
What are the key properties of 3-[ethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid?
3-[ethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid has a molecular weight of 296.35 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid is sourced from PubChem (CID 62825862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).