8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

C16H24F3N3O5S — CID 155844027

About 8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155844027) has the molecular formula C16H24F3N3O5S and a molecular weight of 427.45 g/mol. Its IUPAC name is 8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
• PubChem CID: 155844027
• Molecular Formula: C16H24F3N3O5S
• Molecular Weight: 427.45 g/mol
• Exact Mass: 427.14
• IUPAC Name: 8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
• SMILES: CCOCC1CCS(=O)(=O)C12CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H23N3O3S.C2HF3O2/c1-3-20-9-13-4-5-21(18,19)14(13)10-17(11-14)8-12-6-15-16(2)7-12;3-2(4,5)1(6)7/h6-7,13H,3-5,8-11H2,1-2H3;(H,6,7)
• InChIKey: JQRBJNZVJAQJGV-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.45
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?

The IUPAC name of 8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (CID 155844027) is 8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is CCOCC1CCS(=O)(=O)C12CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.

What is the InChIKey of 8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?

The InChIKey is JQRBJNZVJAQJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S.C2HF3O2/c1-3-20-9-13-4-5-21(18,19)14(13)10-17(11-14)8-12-6-15-16(2)7-12;3-2(4,5)1(6)7/h6-7,13H,3-5,8-11H2,1-2H3;(H,6,7).

What are the key properties of 8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?

8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 427.45 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).