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

C28H25F2N3O4S — CID 67985412

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

2-[3-[[5-cyclopropyl-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 67985412) has the molecular formula C28H25F2N3O4S and a molecular weight of 537.59 g/mol. Its IUPAC name is 2-[3-[[5-cyclopropyl-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[[5-cyclopropyl-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 67985412
• Molecular Formula: C28H25F2N3O4S
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.15
• IUPAC Name: 2-[3-[[5-cyclopropyl-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(N3C4CCC3CC(OCc3c(-c5ccc(F)cc5F)noc3C3CC3)C4)sc2c1
• InChI: InChI=1S/C28H25F2N3O4S/c29-16-4-7-20(22(30)10-16)25-21(26(37-32-25)14-1-2-14)13-36-19-11-17-5-6-18(12-19)33(17)28-31-23-8-3-15(27(34)35)9-24(23)38-28/h3-4,7-10,14,17-19H,1-2,5-6,11-13H2,(H,34,35)
• InChIKey: VOSZRXCJQUMAHL-UHFFFAOYSA-N
• XLogP: 6.52
• 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	537.59
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[5-cyclopropyl-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid (CID 67985412) is 2-[3-[[5-cyclopropyl-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid.

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

The canonical SMILES for 2-[3-[[5-cyclopropyl-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(N3C4CCC3CC(OCc3c(-c5ccc(F)cc5F)noc3C3CC3)C4)sc2c1.

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

The InChIKey is VOSZRXCJQUMAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O4S/c29-16-4-7-20(22(30)10-16)25-21(26(37-32-25)14-1-2-14)13-36-19-11-17-5-6-18(12-19)33(17)28-31-23-8-3-15(27(34)35)9-24(23)38-28/h3-4,7-10,14,17-19H,1-2,5-6,11-13H2,(H,34,35).

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

2-[3-[[5-cyclopropyl-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 537.59 g/mol, XLogP of 6.52, 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-(2,4-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 67985412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).