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

C16H23F3N2O6S — CID 155824596

IUPAC8-(ethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCCOCC1CCS(=O)(=O)C12CN(Cc1cc(C)on1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O4S.C2HF3O2/c1-3-19-8-12-4-5-21(17,18)14(12)9-16(10-14)7-13-6-11(2)20-15-13;3-2(4,5)1(6)7/h6,12H,3-5,7-10H2,1-2H3;(H,6,7)
InChIKeyLHUFPQCMKQCBFR-UHFFFAOYSA-N
MW428.43 g/mol
LogP1.64
Rot. Bonds5

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

8-(ethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155824596) has the molecular formula C16H23F3N2O6S and a molecular weight of 428.43 g/mol. Its IUPAC name is 8-(ethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(ethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155824596
Molecular FormulaC16H23F3N2O6S
Molecular Weight428.43 g/mol
Exact Mass428.12
IUPAC Name8-(ethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCCOCC1CCS(=O)(=O)C12CN(Cc1cc(C)on1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O4S.C2HF3O2/c1-3-19-8-12-4-5-21(17,18)14(12)9-16(10-14)7-13-6-11(2)20-15-13;3-2(4,5)1(6)7/h6,12H,3-5,7-10H2,1-2H3;(H,6,7)
InChIKeyLHUFPQCMKQCBFR-UHFFFAOYSA-N
XLogP1.64
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(ethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(ethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (CID 155824596) is 8-(ethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(ethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is CCOCC1CCS(=O)(=O)C12CN(Cc1cc(C)on1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(ethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is LHUFPQCMKQCBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S.C2HF3O2/c1-3-19-8-12-4-5-21(17,18)14(12)9-16(10-14)7-13-6-11(2)20-15-13;3-2(4,5)1(6)7/h6,12H,3-5,7-10H2,1-2H3;(H,6,7).
What are the key properties of 8-(ethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
8-(ethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 428.43 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(ethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).