2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(ethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

C17H25F3N2O6S — CID 155839269

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(ethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(ethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155839269) has the molecular formula C17H25F3N2O6S and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(ethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(ethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
• PubChem CID: 155839269
• Molecular Formula: C17H25F3N2O6S
• Molecular Weight: 442.46 g/mol
• Exact Mass: 442.14
• IUPAC Name: 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(ethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
• SMILES: CCOCC1CCS(=O)(=O)C12CN(Cc1c(C)noc1C)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H24N2O4S.C2HF3O2/c1-4-20-8-13-5-6-22(18,19)15(13)9-17(10-15)7-14-11(2)16-21-12(14)3;3-2(4,5)1(6)7/h13H,4-10H2,1-3H3;(H,6,7)
• InChIKey: SWPWFLUDUNSFAP-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.46
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(ethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(ethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (CID 155839269) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(ethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(ethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(ethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is CCOCC1CCS(=O)(=O)C12CN(Cc1c(C)noc1C)C2.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(ethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?

The InChIKey is SWPWFLUDUNSFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S.C2HF3O2/c1-4-20-8-13-5-6-22(18,19)15(13)9-17(10-15)7-14-11(2)16-21-12(14)3;3-2(4,5)1(6)7/h13H,4-10H2,1-3H3;(H,6,7).

What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(ethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(ethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 442.46 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(ethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).