ethyl 1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate

C15H20N4O3S — CID 51086772

About ethyl 1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate

ethyl 1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate (PubChem CID 51086772) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is ethyl 1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate
• PubChem CID: 51086772
• Molecular Formula: C15H20N4O3S
• Molecular Weight: 336.42 g/mol
• Exact Mass: 336.13
• IUPAC Name: ethyl 1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate
• SMILES: CCOC(=O)C1CCCCN1Cc1cc(=O)n2nc(C)sc2n1
• InChI: InChI=1S/C15H20N4O3S/c1-3-22-14(21)12-6-4-5-7-18(12)9-11-8-13(20)19-15(16-11)23-10(2)17-19/h8,12H,3-7,9H2,1-2H3
• InChIKey: DCHUALKCWQBPSX-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 76.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.42
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate (CID 51086772) is ethyl 1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate.

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

The canonical SMILES for ethyl 1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1Cc1cc(=O)n2nc(C)sc2n1.

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

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

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

ethyl 1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate has a molecular weight of 336.42 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 51086772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).