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

C19H26N6O4S — CID 46261627

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

ethyl 4-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 46261627) has the molecular formula C19H26N6O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is ethyl 4-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
• PubChem CID: 46261627
• Molecular Formula: C19H26N6O4S
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.17
• IUPAC Name: ethyl 4-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)CC1
• InChI: InChI=1S/C19H26N6O4S/c1-3-29-19(28)23-9-7-22(8-10-23)16(27)14-5-4-6-24(12-14)18-21-25-15(26)11-13(2)20-17(25)30-18/h11,14H,3-10,12H2,1-2H3
• InChIKey: VNHYPFLOPSMAOL-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 100.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate (CID 46261627) is ethyl 4-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate.

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

The canonical SMILES for ethyl 4-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)CC1.

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

The InChIKey is VNHYPFLOPSMAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O4S/c1-3-29-19(28)23-9-7-22(8-10-23)16(27)14-5-4-6-24(12-14)18-21-25-15(26)11-13(2)20-17(25)30-18/h11,14H,3-10,12H2,1-2H3.

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

ethyl 4-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 46261627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).