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

C25H26FN3O4S — CID 59054481

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

2-[(1S,5S)-3-[(3,5-dicyclopropyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 59054481) has the molecular formula C25H26FN3O4S and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[(1S,5S)-3-[(3,5-dicyclopropyl-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-[(1S,5S)-3-[(3,5-dicyclopropyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 59054481
• Molecular Formula: C25H26FN3O4S
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.16
• IUPAC Name: 2-[(1S,5S)-3-[(3,5-dicyclopropyl-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(N3[C@H]4CC[C@H]3CC(OCc3c(C5CC5)noc3C3CC3)C4)sc2c1
• InChI: InChI=1S/C25H26FN3O4S/c26-19-7-14(24(30)31)8-20-22(19)27-25(34-20)29-15-5-6-16(29)10-17(9-15)32-11-18-21(12-1-2-12)28-33-23(18)13-3-4-13/h7-8,12-13,15-17H,1-6,9-11H2,(H,30,31)/t15-,16-/m0/s1
• InChIKey: WZTXKAZLXLHCNA-HOTGVXAUSA-N
• XLogP: 5.59
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-3-[(3,5-dicyclopropyl-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-[(1S,5S)-3-[(3,5-dicyclopropyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (CID 59054481) is 2-[(1S,5S)-3-[(3,5-dicyclopropyl-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-[(1S,5S)-3-[(3,5-dicyclopropyl-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-[(1S,5S)-3-[(3,5-dicyclopropyl-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(N3[C@H]4CC[C@H]3CC(OCc3c(C5CC5)noc3C3CC3)C4)sc2c1.

What is the InChIKey of 2-[(1S,5S)-3-[(3,5-dicyclopropyl-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 WZTXKAZLXLHCNA-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H26FN3O4S/c26-19-7-14(24(30)31)8-20-22(19)27-25(34-20)29-15-5-6-16(29)10-17(9-15)32-11-18-21(12-1-2-12)28-33-23(18)13-3-4-13/h7-8,12-13,15-17H,1-6,9-11H2,(H,30,31)/t15-,16-/m0/s1.

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

2-[(1S,5S)-3-[(3,5-dicyclopropyl-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 483.57 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,5S)-3-[(3,5-dicyclopropyl-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 59054481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).