3-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid

C15H21F3N2O4S — CID 155836418

IUPAC3-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCCOC1CSC2(C1)CN(Cc1cc(C)on1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O2S.C2HF3O2/c1-3-16-12-5-13(18-7-12)8-15(9-13)6-11-4-10(2)17-14-11;3-2(4,5)1(6)7/h4,12H,3,5-9H2,1-2H3;(H,6,7)
InChIKeyOFSSZPWERFGGEB-UHFFFAOYSA-N
MW382.40 g/mol
LogP2.71
Rot. Bonds4

About 3-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid

3-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 155836418) has the molecular formula C15H21F3N2O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is 3-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
PubChem CID155836418
Molecular FormulaC15H21F3N2O4S
Molecular Weight382.40 g/mol
Exact Mass382.12
IUPAC Name3-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCCOC1CSC2(C1)CN(Cc1cc(C)on1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O2S.C2HF3O2/c1-3-16-12-5-13(18-7-12)8-15(9-13)6-11-4-10(2)17-14-11;3-2(4,5)1(6)7/h4,12H,3,5-9H2,1-2H3;(H,6,7)
InChIKeyOFSSZPWERFGGEB-UHFFFAOYSA-N
XLogP2.71
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 155836418) is 3-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid is CCOC1CSC2(C1)CN(Cc1cc(C)on1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is OFSSZPWERFGGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S.C2HF3O2/c1-3-16-12-5-13(18-7-12)8-15(9-13)6-11-4-10(2)17-14-11;3-2(4,5)1(6)7/h4,12H,3,5-9H2,1-2H3;(H,6,7).
What are the key properties of 3-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
3-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 382.40 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).