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

C21H27F3N2O5S — CID 155863041

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

1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155863041) has the molecular formula C21H27F3N2O5S and a molecular weight of 476.52 g/mol. Its IUPAC name is 1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155863041
• Molecular Formula: C21H27F3N2O5S
• Molecular Weight: 476.52 g/mol
• Exact Mass: 476.16
• IUPAC Name: 1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(Cc1ccccn1)N1CC2(CC(OCC3CCOCC3)CS2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26N2O3S.C2HF3O2/c22-18(9-16-3-1-2-6-20-16)21-13-19(14-21)10-17(12-25-19)24-11-15-4-7-23-8-5-15;3-2(4,5)1(6)7/h1-3,6,15,17H,4-5,7-14H2;(H,6,7)
• InChIKey: NTYDKSSKAZUPGB-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.52
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid (CID 155863041) is 1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid is O=C(Cc1ccccn1)N1CC2(CC(OCC3CCOCC3)CS2)C1.O=C(O)C(F)(F)F.

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

The InChIKey is NTYDKSSKAZUPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S.C2HF3O2/c22-18(9-16-3-1-2-6-20-16)21-13-19(14-21)10-17(12-25-19)24-11-15-4-7-23-8-5-15;3-2(4,5)1(6)7/h1-3,6,15,17H,4-5,7-14H2;(H,6,7).

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

1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 476.52 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).