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

C12H15N5O3S — CID 43521734

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

2-[4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetic acid (PubChem CID 43521734) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetic acid
• PubChem CID: 43521734
• Molecular Formula: C12H15N5O3S
• Molecular Weight: 309.35 g/mol
• Exact Mass: 309.09
• IUPAC Name: 2-[4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(Cc2cc(=O)n3ncsc3n2)CC1
• InChI: InChI=1S/C12H15N5O3S/c18-10-5-9(14-12-17(10)13-8-21-12)6-15-1-3-16(4-2-15)7-11(19)20/h5,8H,1-4,6-7H2,(H,19,20)
• InChIKey: UNZMFPCATHWRPX-UHFFFAOYSA-N
• XLogP: -0.65
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.35
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetic acid (CID 43521734) is 2-[4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetic acid.

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

The canonical SMILES for 2-[4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(Cc2cc(=O)n3ncsc3n2)CC1.

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

The InChIKey is UNZMFPCATHWRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c18-10-5-9(14-12-17(10)13-8-21-12)6-15-1-3-16(4-2-15)7-11(19)20/h5,8H,1-4,6-7H2,(H,19,20).

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

2-[4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetic acid has a molecular weight of 309.35 g/mol, XLogP of -0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 43521734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).