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

C14H19F3N2O4S — CID 155831364

IUPAC3-[(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCOC1CSC2(C1)CN(Cc1cc(C)on1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2O2S.C2HF3O2/c1-9-3-10(13-16-9)5-14-7-12(8-14)4-11(15-2)6-17-12;3-2(4,5)1(6)7/h3,11H,4-8H2,1-2H3;(H,6,7)
InChIKeyRWSYPNFMKDYFMM-UHFFFAOYSA-N
MW368.38 g/mol
LogP2.32
Rot. Bonds3

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

3-[(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 155831364) has the molecular formula C14H19F3N2O4S and a molecular weight of 368.38 g/mol. Its IUPAC name is 3-[(7-methoxy-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-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
PubChem CID155831364
Molecular FormulaC14H19F3N2O4S
Molecular Weight368.38 g/mol
Exact Mass368.10
IUPAC Name3-[(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCOC1CSC2(C1)CN(Cc1cc(C)on1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2O2S.C2HF3O2/c1-9-3-10(13-16-9)5-14-7-12(8-14)4-11(15-2)6-17-12;3-2(4,5)1(6)7/h3,11H,4-8H2,1-2H3;(H,6,7)
InChIKeyRWSYPNFMKDYFMM-UHFFFAOYSA-N
XLogP2.32
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-methoxy-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-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 155831364) is 3-[(7-methoxy-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-methoxy-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-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid is COC1CSC2(C1)CN(Cc1cc(C)on1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is RWSYPNFMKDYFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S.C2HF3O2/c1-9-3-10(13-16-9)5-14-7-12(8-14)4-11(15-2)6-17-12;3-2(4,5)1(6)7/h3,11H,4-8H2,1-2H3;(H,6,7).
What are the key properties of 3-[(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
3-[(7-methoxy-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 368.38 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methoxy-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 155831364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).