1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid

C15H20N4O3S — CID 53212883

About 1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid

1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid (PubChem CID 53212883) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid
• PubChem CID: 53212883
• Molecular Formula: C15H20N4O3S
• Molecular Weight: 336.42 g/mol
• Exact Mass: 336.13
• IUPAC Name: 1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid
• SMILES: CC(C)(C)c1cc(=O)n2nc(N3CCC(C(=O)O)CC3)sc2n1
• InChI: InChI=1S/C15H20N4O3S/c1-15(2,3)10-8-11(20)19-13(16-10)23-14(17-19)18-6-4-9(5-7-18)12(21)22/h8-9H,4-7H2,1-3H3,(H,21,22)
• InChIKey: XLJZYZDEULBMQE-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 87.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.42
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid?

The IUPAC name of 1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid (CID 53212883) is 1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid.

What is the SMILES notation for 1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid?

The canonical SMILES for 1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid is CC(C)(C)c1cc(=O)n2nc(N3CCC(C(=O)O)CC3)sc2n1.

What is the InChIKey of 1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid?

The InChIKey is XLJZYZDEULBMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-15(2,3)10-8-11(20)19-13(16-10)23-14(17-19)18-6-4-9(5-7-18)12(21)22/h8-9H,4-7H2,1-3H3,(H,21,22).

What are the key properties of 1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid?

1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid has a molecular weight of 336.42 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 53212883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).