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

C30H34F3N3O5S — CID 59054312

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

2-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid (PubChem CID 59054312) has the molecular formula C30H34F3N3O5S and a molecular weight of 605.68 g/mol. Its IUPAC name is 2-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-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-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 59054312
• Molecular Formula: C30H34F3N3O5S
• Molecular Weight: 605.68 g/mol
• Exact Mass: 605.22
• IUPAC Name: 2-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
• SMILES: COc1cc(C(=O)O)cc2sc(N3C4CCC3CC(OCc3c([C@H]5CCCC[C@@H]5C(F)(F)F)noc3C3CC3)C4)nc12
• InChI: InChI=1S/C30H34F3N3O5S/c1-39-23-10-16(28(37)38)11-24-26(23)34-29(42-24)36-17-8-9-18(36)13-19(12-17)40-14-21-25(35-41-27(21)15-6-7-15)20-4-2-3-5-22(20)30(31,32)33/h10-11,15,17-20,22H,2-9,12-14H2,1H3,(H,37,38)/t17?,18?,19?,20-,22-/m0/s1
• InChIKey: FLUKNAHQKPVIPB-LPUGWFBSSA-N
• XLogP: 7.42
• TPSA: 97.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.68
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-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-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid (CID 59054312) is 2-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-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-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-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-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid is COc1cc(C(=O)O)cc2sc(N3C4CCC3CC(OCc3c([C@H]5CCCC[C@@H]5C(F)(F)F)noc3C3CC3)C4)nc12.

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

The InChIKey is FLUKNAHQKPVIPB-LPUGWFBSSA-N. The full InChI is InChI=1S/C30H34F3N3O5S/c1-39-23-10-16(28(37)38)11-24-26(23)34-29(42-24)36-17-8-9-18(36)13-19(12-17)40-14-21-25(35-41-27(21)15-6-7-15)20-4-2-3-5-22(20)30(31,32)33/h10-11,15,17-20,22H,2-9,12-14H2,1H3,(H,37,38)/t17?,18?,19?,20-,22-/m0/s1.

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

2-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 605.68 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 59054312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).