4-[(7-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid

C14H19F3N2O3S — CID 155847088

IUPAC4-[(7-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCOC1C2CCC1N(Cc1csc(C)n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2OS.C2HF3O2/c1-8-13-10(7-16-8)6-14-5-9-3-4-11(14)12(9)15-2;3-2(4,5)1(6)7/h7,9,11-12H,3-6H2,1-2H3;(H,6,7)
InChIKeyLCZBRBPMXWDHDV-UHFFFAOYSA-N
MW352.38 g/mol
LogP2.69
Rot. Bonds3

About 4-[(7-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid

4-[(7-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 155847088) has the molecular formula C14H19F3N2O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is 4-[(7-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(7-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID155847088
Molecular FormulaC14H19F3N2O3S
Molecular Weight352.38 g/mol
Exact Mass352.11
IUPAC Name4-[(7-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCOC1C2CCC1N(Cc1csc(C)n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2OS.C2HF3O2/c1-8-13-10(7-16-8)6-14-5-9-3-4-11(14)12(9)15-2;3-2(4,5)1(6)7/h7,9,11-12H,3-6H2,1-2H3;(H,6,7)
InChIKeyLCZBRBPMXWDHDV-UHFFFAOYSA-N
XLogP2.69
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(7-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 155847088) is 4-[(7-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(7-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(7-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid is COC1C2CCC1N(Cc1csc(C)n1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(7-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is LCZBRBPMXWDHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS.C2HF3O2/c1-8-13-10(7-16-8)6-14-5-9-3-4-11(14)12(9)15-2;3-2(4,5)1(6)7/h7,9,11-12H,3-6H2,1-2H3;(H,6,7).
What are the key properties of 4-[(7-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
4-[(7-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 352.38 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methoxy-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).