2-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid

C29H26F3N3O4S — CID 130224368

About 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid

2-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 130224368) has the molecular formula C29H26F3N3O4S and a molecular weight of 569.61 g/mol. Its IUPAC name is 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 130224368
• Molecular Formula: C29H26F3N3O4S
• Molecular Weight: 569.61 g/mol
• Exact Mass: 569.16
• IUPAC Name: 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(N3CCC4(CC(OCc5c(-c6ccccc6C(F)(F)F)noc5C5CC5)C4)C3)sc2c1
• InChI: InChI=1S/C29H26F3N3O4S/c30-29(31,32)21-4-2-1-3-19(21)24-20(25(39-34-24)16-5-6-16)14-38-18-12-28(13-18)9-10-35(15-28)27-33-22-8-7-17(26(36)37)11-23(22)40-27/h1-4,7-8,11,16,18H,5-6,9-10,12-15H2,(H,36,37)
• InChIKey: ATPOPEFOTSCDDT-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.61
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid (CID 130224368) is 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(N3CCC4(CC(OCc5c(-c6ccccc6C(F)(F)F)noc5C5CC5)C4)C3)sc2c1.

What is the InChIKey of 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is ATPOPEFOTSCDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O4S/c30-29(31,32)21-4-2-1-3-19(21)24-20(25(39-34-24)16-5-6-16)14-38-18-12-28(13-18)9-10-35(15-28)27-33-22-8-7-17(26(36)37)11-23(22)40-27/h1-4,7-8,11,16,18H,5-6,9-10,12-15H2,(H,36,37).

What are the key properties of 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid?

2-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 569.61 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 130224368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).