2-methoxy-1-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid

C17H21F3N2O5S — CID 155862556

About 2-methoxy-1-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid

2-methoxy-1-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155862556) has the molecular formula C17H21F3N2O5S and a molecular weight of 422.43 g/mol. Its IUPAC name is 2-methoxy-1-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-methoxy-1-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155862556
• Molecular Formula: C17H21F3N2O5S
• Molecular Weight: 422.43 g/mol
• Exact Mass: 422.11
• IUPAC Name: 2-methoxy-1-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: COCC(=O)N1CC2(CC(OCc3ccncc3)CS2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H20N2O3S.C2HF3O2/c1-19-8-14(18)17-10-15(11-17)6-13(9-21-15)20-7-12-2-4-16-5-3-12;3-2(4,5)1(6)7/h2-5,13H,6-11H2,1H3;(H,6,7)
• InChIKey: DDBYZGWGFHCNQY-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.43
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-methoxy-1-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155862556) is 2-methoxy-1-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-methoxy-1-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-methoxy-1-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CC2(CC(OCc3ccncc3)CS2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-methoxy-1-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is DDBYZGWGFHCNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S.C2HF3O2/c1-19-8-14(18)17-10-15(11-17)6-13(9-21-15)20-7-12-2-4-16-5-3-12;3-2(4,5)1(6)7/h2-5,13H,6-11H2,1H3;(H,6,7).

What are the key properties of 2-methoxy-1-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

2-methoxy-1-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 422.43 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-1-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).