5-methyl-3-[[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid

C19H27F3N2O5S — CID 155859587

IUPAC5-methyl-3-[[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CC3(CC(OCC4CCOCC4)CS3)C2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3S.C2HF3O2/c1-13-6-15(18-22-13)8-19-11-17(12-19)7-16(10-23-17)21-9-14-2-4-20-5-3-14;3-2(4,5)1(6)7/h6,14,16H,2-5,7-12H2,1H3;(H,6,7)
InChIKeyBUPLYQKPUNWRQX-UHFFFAOYSA-N
MW452.50 g/mol
LogP3.12
Rot. Bonds5

About 5-methyl-3-[[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid

5-methyl-3-[[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 155859587) has the molecular formula C19H27F3N2O5S and a molecular weight of 452.50 g/mol. Its IUPAC name is 5-methyl-3-[[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-methyl-3-[[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
PubChem CID155859587
Molecular FormulaC19H27F3N2O5S
Molecular Weight452.50 g/mol
Exact Mass452.16
IUPAC Name5-methyl-3-[[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CC3(CC(OCC4CCOCC4)CS3)C2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3S.C2HF3O2/c1-13-6-15(18-22-13)8-19-11-17(12-19)7-16(10-23-17)21-9-14-2-4-20-5-3-14;3-2(4,5)1(6)7/h6,14,16H,2-5,7-12H2,1H3;(H,6,7)
InChIKeyBUPLYQKPUNWRQX-UHFFFAOYSA-N
XLogP3.12
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-methyl-3-[[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 155859587) is 5-methyl-3-[[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-methyl-3-[[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-methyl-3-[[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid is Cc1cc(CN2CC3(CC(OCC4CCOCC4)CS3)C2)no1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-3-[[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is BUPLYQKPUNWRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S.C2HF3O2/c1-13-6-15(18-22-13)8-19-11-17(12-19)7-16(10-23-17)21-9-14-2-4-20-5-3-14;3-2(4,5)1(6)7/h6,14,16H,2-5,7-12H2,1H3;(H,6,7).
What are the key properties of 5-methyl-3-[[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid?
5-methyl-3-[[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 452.50 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155859587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).