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

C12H16N4O3S — CID 43619475

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

2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid (PubChem CID 43619475) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid
• PubChem CID: 43619475
• Molecular Formula: C12H16N4O3S
• Molecular Weight: 296.35 g/mol
• Exact Mass: 296.09
• IUPAC Name: 2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid
• SMILES: CCCC(C)(NCc1cc(=O)n2ncsc2n1)C(=O)O
• InChI: InChI=1S/C12H16N4O3S/c1-3-4-12(2,10(18)19)13-6-8-5-9(17)16-11(15-8)20-7-14-16/h5,7,13H,3-4,6H2,1-2H3,(H,18,19)
• InChIKey: VBTDXKUVLBIXMK-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 96.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.35
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid?

The IUPAC name of 2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid (CID 43619475) is 2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid.

What is the SMILES notation for 2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid?

The canonical SMILES for 2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid is CCCC(C)(NCc1cc(=O)n2ncsc2n1)C(=O)O.

What is the InChIKey of 2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid?

The InChIKey is VBTDXKUVLBIXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-3-4-12(2,10(18)19)13-6-8-5-9(17)16-11(15-8)20-7-14-16/h5,7,13H,3-4,6H2,1-2H3,(H,18,19).

What are the key properties of 2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid?

2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid has a molecular weight of 296.35 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoic acid is sourced from PubChem (CID 43619475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).