2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid

C31H30F3N3O6S — CID 164523129

About 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid

2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid (PubChem CID 164523129) has the molecular formula C31H30F3N3O6S and a molecular weight of 629.66 g/mol. Its IUPAC name is 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 164523129
• Molecular Formula: C31H30F3N3O6S
• Molecular Weight: 629.66 g/mol
• Exact Mass: 629.18
• IUPAC Name: 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
• SMILES: COc1cc(C(=O)O)cc2sc(N3C4CCC3CC(C)(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc12
• InChI: InChI=1S/C31H30F3N3O6S/c1-30(41-15-21-25(36-43-27(21)16-7-8-16)20-5-3-4-6-22(20)42-31(32,33)34)13-18-9-10-19(14-30)37(18)29-35-26-23(40-2)11-17(28(38)39)12-24(26)44-29/h3-6,11-12,16,18-19H,7-10,13-15H2,1-2H3,(H,38,39)
• InChIKey: FTLGPMLEBUDZKO-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 107.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.66
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid (CID 164523129) is 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid is COc1cc(C(=O)O)cc2sc(N3C4CCC3CC(C)(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc12.

What is the InChIKey of 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is FTLGPMLEBUDZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O6S/c1-30(41-15-21-25(36-43-27(21)16-7-8-16)20-5-3-4-6-22(20)42-31(32,33)34)13-18-9-10-19(14-30)37(18)29-35-26-23(40-2)11-17(28(38)39)12-24(26)44-29/h3-6,11-12,16,18-19H,7-10,13-15H2,1-2H3,(H,38,39).

What are the key properties of 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid?

2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 629.66 g/mol, XLogP of 7.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 164523129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).