2-[(5-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

C13H17F3N2O3S — CID 155828064

IUPAC2-[(5-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCOC1CC2CC1CN2Cc1nccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16N2OS.C2HF3O2/c1-14-10-5-9-4-8(10)6-13(9)7-11-12-2-3-15-11;3-2(4,5)1(6)7/h2-3,8-10H,4-7H2,1H3;(H,6,7)
InChIKeyBOEBCASDBOQCLX-UHFFFAOYSA-N
MW338.35 g/mol
LogP2.39
Rot. Bonds3

About 2-[(5-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

2-[(5-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 155828064) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is 2-[(5-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(5-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID155828064
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC Name2-[(5-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCOC1CC2CC1CN2Cc1nccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16N2OS.C2HF3O2/c1-14-10-5-9-4-8(10)6-13(9)7-11-12-2-3-15-11;3-2(4,5)1(6)7/h2-3,8-10H,4-7H2,1H3;(H,6,7)
InChIKeyBOEBCASDBOQCLX-UHFFFAOYSA-N
XLogP2.39
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(5-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 155828064) is 2-[(5-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(5-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(5-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is COC1CC2CC1CN2Cc1nccs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(5-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is BOEBCASDBOQCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS.C2HF3O2/c1-14-10-5-9-4-8(10)6-13(9)7-11-12-2-3-15-11;3-2(4,5)1(6)7/h2-3,8-10H,4-7H2,1H3;(H,6,7).
What are the key properties of 2-[(5-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[(5-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 338.35 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).