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

C11H14N4O3S — CID 55005831

IUPAC4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1cc(=O)n2ncsc2n1
InChIInChI=1S/C11H14N4O3S/c1-14(4-2-3-10(17)18)6-8-5-9(16)15-11(13-8)19-7-12-15/h5,7H,2-4,6H2,1H3,(H,17,18)
InChIKeyFDGRLWUHLYPXHU-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.45
Rot. Bonds6

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

4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid (PubChem CID 55005831) has the molecular formula C11H14N4O3S and a molecular weight of 282.32 g/mol. Its IUPAC name is 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid
PubChem CID55005831
Molecular FormulaC11H14N4O3S
Molecular Weight282.32 g/mol
Exact Mass282.08
IUPAC Name4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1cc(=O)n2ncsc2n1
InChIInChI=1S/C11H14N4O3S/c1-14(4-2-3-10(17)18)6-8-5-9(16)15-11(13-8)19-7-12-15/h5,7H,2-4,6H2,1H3,(H,17,18)
InChIKeyFDGRLWUHLYPXHU-UHFFFAOYSA-N
XLogP0.45
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid (CID 55005831) is 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid is CN(CCCC(=O)O)Cc1cc(=O)n2ncsc2n1.
What is the InChIKey of 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid?
The InChIKey is FDGRLWUHLYPXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-14(4-2-3-10(17)18)6-8-5-9(16)15-11(13-8)19-7-12-15/h5,7H,2-4,6H2,1H3,(H,17,18).
What are the key properties of 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid?
4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid has a molecular weight of 282.32 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid is sourced from PubChem (CID 55005831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).