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

C12H16N4O3S — CID 43473648

IUPAC4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
SMILESCCc1nn2c(=O)cc(CNCCCC(=O)O)nc2s1
InChIInChI=1S/C12H16N4O3S/c1-2-9-15-16-10(17)6-8(14-12(16)20-9)7-13-5-3-4-11(18)19/h6,13H,2-5,7H2,1H3,(H,18,19)
InChIKeyGIDZHZILCDCUJV-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.67
Rot. Bonds7

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

4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid (PubChem CID 43473648) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
PubChem CID43473648
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
SMILESCCc1nn2c(=O)cc(CNCCCC(=O)O)nc2s1
InChIInChI=1S/C12H16N4O3S/c1-2-9-15-16-10(17)6-8(14-12(16)20-9)7-13-5-3-4-11(18)19/h6,13H,2-5,7H2,1H3,(H,18,19)
InChIKeyGIDZHZILCDCUJV-UHFFFAOYSA-N
XLogP0.67
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid (CID 43473648) is 4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid is CCc1nn2c(=O)cc(CNCCCC(=O)O)nc2s1.
What is the InChIKey of 4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid?
The InChIKey is GIDZHZILCDCUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-2-9-15-16-10(17)6-8(14-12(16)20-9)7-13-5-3-4-11(18)19/h6,13H,2-5,7H2,1H3,(H,18,19).
What are the key properties of 4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid?
4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid has a molecular weight of 296.35 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid is sourced from PubChem (CID 43473648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).