2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

C30H27F4N3O4S — CID 162491440

About 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 162491440) has the molecular formula C30H27F4N3O4S and a molecular weight of 601.62 g/mol. Its IUPAC name is 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 162491440
• Molecular Formula: C30H27F4N3O4S
• Molecular Weight: 601.62 g/mol
• Exact Mass: 601.17
• IUPAC Name: 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C(O)c1cc(F)c2nc(N3CCC4(CC3)CC(Cc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1
• InChI: InChI=1S/C30H27F4N3O4S/c31-21-12-18(27(38)39)13-23-25(21)35-28(42-23)37-9-7-29(8-10-37)14-16(15-29)11-20-24(36-41-26(20)17-5-6-17)19-3-1-2-4-22(19)40-30(32,33)34/h1-4,12-13,16-17H,5-11,14-15H2,(H,38,39)
• InChIKey: QUEXIYPNMXGFFF-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.62
LogP ≤ 5	7.80
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-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (CID 162491440) is 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1cc(F)c2nc(N3CCC4(CC3)CC(Cc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1.

What is the InChIKey of 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is QUEXIYPNMXGFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N3O4S/c31-21-12-18(27(38)39)13-23-25(21)35-28(42-23)37-9-7-29(8-10-37)14-16(15-29)11-20-24(36-41-26(20)17-5-6-17)19-3-1-2-4-22(19)40-30(32,33)34/h1-4,12-13,16-17H,5-11,14-15H2,(H,38,39).

What are the key properties of 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 601.62 g/mol, XLogP of 7.80, 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-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 162491440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).