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

C12H16N4O3S — CID 43631735

IUPAC2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]pentanoic acid
SMILESCCCC(NCc1nn2c(=O)cc(C)nc2s1)C(=O)O
InChIInChI=1S/C12H16N4O3S/c1-3-4-8(11(18)19)13-6-9-15-16-10(17)5-7(2)14-12(16)20-9/h5,8,13H,3-4,6H2,1-2H3,(H,18,19)
InChIKeyWBABVRNTKYNNHL-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.80
Rot. Bonds6

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

2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]pentanoic acid (PubChem CID 43631735) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]pentanoic acid
PubChem CID43631735
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]pentanoic acid
SMILESCCCC(NCc1nn2c(=O)cc(C)nc2s1)C(=O)O
InChIInChI=1S/C12H16N4O3S/c1-3-4-8(11(18)19)13-6-9-15-16-10(17)5-7(2)14-12(16)20-9/h5,8,13H,3-4,6H2,1-2H3,(H,18,19)
InChIKeyWBABVRNTKYNNHL-UHFFFAOYSA-N
XLogP0.80
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]pentanoic 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 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]pentanoic acid?
The IUPAC name of 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]pentanoic acid (CID 43631735) is 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]pentanoic acid.
What is the SMILES notation for 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]pentanoic acid?
The canonical SMILES for 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]pentanoic acid is CCCC(NCc1nn2c(=O)cc(C)nc2s1)C(=O)O.
What is the InChIKey of 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]pentanoic acid?
The InChIKey is WBABVRNTKYNNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-3-4-8(11(18)19)13-6-9-15-16-10(17)5-7(2)14-12(16)20-9/h5,8,13H,3-4,6H2,1-2H3,(H,18,19).
What are the key properties of 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]pentanoic acid?
2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]pentanoic acid has a molecular weight of 296.35 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]pentanoic acid is sourced from PubChem (CID 43631735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).