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

C18H24N4O5S — CID 8998765

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

1-O-tert-butyl 4-O-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl] piperidine-1,4-dicarboxylate (PubChem CID 8998765) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl] piperidine-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 4-O-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl] piperidine-1,4-dicarboxylate
• PubChem CID: 8998765
• Molecular Formula: C18H24N4O5S
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.15
• IUPAC Name: 1-O-tert-butyl 4-O-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl] piperidine-1,4-dicarboxylate
• SMILES: Cc1cc(=O)n2nc(COC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)sc2n1
• InChI: InChI=1S/C18H24N4O5S/c1-11-9-14(23)22-16(19-11)28-13(20-22)10-26-15(24)12-5-7-21(8-6-12)17(25)27-18(2,3)4/h9,12H,5-8,10H2,1-4H3
• InChIKey: LXPYJRUZUFVNIH-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 103.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-O-tert-butyl 4-O-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl] piperidine-1,4-dicarboxylate (CID 8998765) is 1-O-tert-butyl 4-O-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl] piperidine-1,4-dicarboxylate.

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

The canonical SMILES for 1-O-tert-butyl 4-O-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl] piperidine-1,4-dicarboxylate is Cc1cc(=O)n2nc(COC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)sc2n1.

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

The InChIKey is LXPYJRUZUFVNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-11-9-14(23)22-16(19-11)28-13(20-22)10-26-15(24)12-5-7-21(8-6-12)17(25)27-18(2,3)4/h9,12H,5-8,10H2,1-4H3.

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

1-O-tert-butyl 4-O-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl] piperidine-1,4-dicarboxylate has a molecular weight of 408.48 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 4-O-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 8998765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).