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

C20H25F3N2O5S — CID 155827772

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

[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155827772) has the molecular formula C20H25F3N2O5S and a molecular weight of 462.49 g/mol. Its IUPAC name is [7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155827772
• Molecular Formula: C20H25F3N2O5S
• Molecular Weight: 462.49 g/mol
• Exact Mass: 462.14
• IUPAC Name: [7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1ccccn1)N1CC2(CC(OCC3CCOCC3)CS2)C1
• InChI: InChI=1S/C18H24N2O3S.C2HF3O2/c21-17(16-3-1-2-6-19-16)20-12-18(13-20)9-15(11-24-18)23-10-14-4-7-22-8-5-14;3-2(4,5)1(6)7/h1-3,6,14-15H,4-5,7-13H2;(H,6,7)
• InChIKey: LQNCNMHQTFFXIW-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.49
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155827772) is [7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for [7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccccn1)N1CC2(CC(OCC3CCOCC3)CS2)C1.

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

The InChIKey is LQNCNMHQTFFXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S.C2HF3O2/c21-17(16-3-1-2-6-19-16)20-12-18(13-20)9-15(11-24-18)23-10-14-4-7-22-8-5-14;3-2(4,5)1(6)7/h1-3,6,14-15H,4-5,7-13H2;(H,6,7).

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

[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 462.49 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).