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

C26H25F4N3O4S — CID 67984889

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

2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclopropyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 67984889) has the molecular formula C26H25F4N3O4S and a molecular weight of 551.56 g/mol. Its IUPAC name is 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclopropyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclopropyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 67984889
• Molecular Formula: C26H25F4N3O4S
• Molecular Weight: 551.56 g/mol
• Exact Mass: 551.15
• IUPAC Name: 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclopropyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C(O)c1cc(F)c2nc(N3C4CCC3CC(OCc3c(C5CC5C(F)(F)F)noc3C3CC3)C4)sc2c1
• InChI: InChI=1S/C26H25F4N3O4S/c27-19-5-12(24(34)35)6-20-22(19)31-25(38-20)33-13-3-4-14(33)8-15(7-13)36-10-17-21(16-9-18(16)26(28,29)30)32-37-23(17)11-1-2-11/h5-6,11,13-16,18H,1-4,7-10H2,(H,34,35)
• InChIKey: XPANNNBIFJUHJH-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.56
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclopropyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (CID 67984889) is 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclopropyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

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

The canonical SMILES for 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclopropyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1cc(F)c2nc(N3C4CCC3CC(OCc3c(C5CC5C(F)(F)F)noc3C3CC3)C4)sc2c1.

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

The InChIKey is XPANNNBIFJUHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N3O4S/c27-19-5-12(24(34)35)6-20-22(19)31-25(38-20)33-13-3-4-14(33)8-15(7-13)36-10-17-21(16-9-18(16)26(28,29)30)32-37-23(17)11-1-2-11/h5-6,11,13-16,18H,1-4,7-10H2,(H,34,35).

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

2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclopropyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 551.56 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclopropyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 67984889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).