4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;4-[[(1R,5S)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,6-dibromo-4-fluoro-1,3-benzothiazole

C56H49Br3F8N6O6S2 — CID 158959138

About 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;4-[[(1R,5S)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,6-dibromo-4-fluoro-1,3-benzothiazole

4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;4-[[(1R,5S)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,6-dibromo-4-fluoro-1,3-benzothiazole (PubChem CID 158959138) has the molecular formula C56H49Br3F8N6O6S2 and a molecular weight of 1357.87 g/mol. Its IUPAC name is 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;4-[[(1R,5S)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,6-dibromo-4-fluoro-1,3-benzothiazole.

Molecular Properties

• Compound Name: 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;4-[[(1R,5S)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,6-dibromo-4-fluoro-1,3-benzothiazole
• PubChem CID: 158959138
• Molecular Formula: C56H49Br3F8N6O6S2
• Molecular Weight: 1357.87 g/mol
• Exact Mass: 1354.06
• IUPAC Name: 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;4-[[(1R,5S)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,6-dibromo-4-fluoro-1,3-benzothiazole
• SMILES: FC(F)(F)Oc1ccccc1-c1noc(C2CC2)c1COC1C[C@H]2CC[C@@H](C1)N2.Fc1cc(Br)cc2sc(Br)nc12.Fc1cc(Br)cc2sc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc12
• InChI: InChI=1S/C28H24BrF4N3O3S.C21H23F3N2O3.C7H2Br2FNS/c29-15-9-21(30)25-23(10-15)40-27(34-25)36-16-7-8-17(36)12-18(11-16)37-13-20-24(35-39-26(20)14-5-6-14)19-3-1-2-4-22(19)38-28(31,32)33;22-21(23,24)28-18-4-2-1-3-16(18)19-17(20(29-26-19)12-5-6-12)11-27-15-9-13-7-8-14(10-15)25-13;8-3-1-4(10)6-5(2-3)12-7(9)11-6/h1-4,9-10,14,16-18H,5-8,11-13H2;1-4,12-15,25H,5-11H2;1-2H/t16-,17+,18?;13-,14+,15?
• InChIKey: JMJWQLXYXXKQFU-XJANOJQZSA-N
• XLogP: 17.22
• TPSA: 130.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.87
LogP ≤ 5	17.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;4-[[(1R,5S)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,6-dibromo-4-fluoro-1,3-benzothiazole?

The IUPAC name of 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;4-[[(1R,5S)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,6-dibromo-4-fluoro-1,3-benzothiazole (CID 158959138) is 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;4-[[(1R,5S)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,6-dibromo-4-fluoro-1,3-benzothiazole.

What is the SMILES notation for 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;4-[[(1R,5S)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,6-dibromo-4-fluoro-1,3-benzothiazole?

The canonical SMILES for 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;4-[[(1R,5S)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,6-dibromo-4-fluoro-1,3-benzothiazole is FC(F)(F)Oc1ccccc1-c1noc(C2CC2)c1COC1C[C@H]2CC[C@@H](C1)N2.Fc1cc(Br)cc2sc(Br)nc12.Fc1cc(Br)cc2sc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc12.

What is the InChIKey of 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;4-[[(1R,5S)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,6-dibromo-4-fluoro-1,3-benzothiazole?

The InChIKey is JMJWQLXYXXKQFU-XJANOJQZSA-N. The full InChI is InChI=1S/C28H24BrF4N3O3S.C21H23F3N2O3.C7H2Br2FNS/c29-15-9-21(30)25-23(10-15)40-27(34-25)36-16-7-8-17(36)12-18(11-16)37-13-20-24(35-39-26(20)14-5-6-14)19-3-1-2-4-22(19)38-28(31,32)33;22-21(23,24)28-18-4-2-1-3-16(18)19-17(20(29-26-19)12-5-6-12)11-27-15-9-13-7-8-14(10-15)25-13;8-3-1-4(10)6-5(2-3)12-7(9)11-6/h1-4,9-10,14,16-18H,5-8,11-13H2;1-4,12-15,25H,5-11H2;1-2H/t16-,17+,18?;13-,14+,15?;.

What are the key properties of 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;4-[[(1R,5S)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,6-dibromo-4-fluoro-1,3-benzothiazole?

4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;4-[[(1R,5S)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,6-dibromo-4-fluoro-1,3-benzothiazole has a molecular weight of 1357.87 g/mol, XLogP of 17.22, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;4-[[(1R,5S)-8-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,6-dibromo-4-fluoro-1,3-benzothiazole is sourced from PubChem (CID 158959138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).