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

C12H14N4O3S — CID 60838704

IUPAC3-[cyclopropyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1cc(=O)n2ncsc2n1)C1CC1
InChIInChI=1S/C12H14N4O3S/c17-10-5-8(14-12-16(10)13-7-20-12)6-15(9-1-2-9)4-3-11(18)19/h5,7,9H,1-4,6H2,(H,18,19)
InChIKeySSQBBZSJYUITKH-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.59
Rot. Bonds6

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

3-[cyclopropyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid (PubChem CID 60838704) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 3-[cyclopropyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid
PubChem CID60838704
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name3-[cyclopropyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1cc(=O)n2ncsc2n1)C1CC1
InChIInChI=1S/C12H14N4O3S/c17-10-5-8(14-12-16(10)13-7-20-12)6-15(9-1-2-9)4-3-11(18)19/h5,7,9H,1-4,6H2,(H,18,19)
InChIKeySSQBBZSJYUITKH-UHFFFAOYSA-N
XLogP0.59
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid (CID 60838704) is 3-[cyclopropyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid is O=C(O)CCN(Cc1cc(=O)n2ncsc2n1)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid?
The InChIKey is SSQBBZSJYUITKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c17-10-5-8(14-12-16(10)13-7-20-12)6-15(9-1-2-9)4-3-11(18)19/h5,7,9H,1-4,6H2,(H,18,19).
What are the key properties of 3-[cyclopropyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid?
3-[cyclopropyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid has a molecular weight of 294.34 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 60838704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).