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

C15H20N4O3S — CID 24506621

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

ethyl 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate (PubChem CID 24506621) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is ethyl 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate
• PubChem CID: 24506621
• Molecular Formula: C15H20N4O3S
• Molecular Weight: 336.42 g/mol
• Exact Mass: 336.13
• IUPAC Name: ethyl 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(Cc2nn3c(=O)cc(C)nc3s2)C1
• InChI: InChI=1S/C15H20N4O3S/c1-3-22-14(21)11-5-4-6-18(8-11)9-12-17-19-13(20)7-10(2)16-15(19)23-12/h7,11H,3-6,8-9H2,1-2H3
• InChIKey: NDJITMSXDVXMBL-UHFFFAOYSA-N
• XLogP: 1.23
• 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	1.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate (CID 24506621) is ethyl 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2nn3c(=O)cc(C)nc3s2)C1.

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

The InChIKey is NDJITMSXDVXMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-3-22-14(21)11-5-4-6-18(8-11)9-12-17-19-13(20)7-10(2)16-15(19)23-12/h7,11H,3-6,8-9H2,1-2H3.

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

ethyl 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate has a molecular weight of 336.42 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 24506621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).