5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole

C29H27F4N3OS — CID 142582464

About 5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole

5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole (PubChem CID 142582464) has the molecular formula C29H27F4N3OS and a molecular weight of 541.61 g/mol. Its IUPAC name is 5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole
• PubChem CID: 142582464
• Molecular Formula: C29H27F4N3OS
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.18
• IUPAC Name: 5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole
• SMILES: Cc1cc(F)c2nc(N3CCC4(CC3)CC(c3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)sc2c1
• InChI: InChI=1S/C29H27F4N3OS/c1-16-12-21(30)25-22(13-16)38-27(34-25)36-10-8-28(9-11-36)14-18(15-28)23-24(35-37-26(23)17-6-7-17)19-4-2-3-5-20(19)29(31,32)33/h2-5,12-13,17-18H,6-11,14-15H2,1H3
• InChIKey: HNPFONBTUOIALO-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 42.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole?

The IUPAC name of 5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole (CID 142582464) is 5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole.

What is the SMILES notation for 5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole?

The canonical SMILES for 5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole is Cc1cc(F)c2nc(N3CCC4(CC3)CC(c3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)sc2c1.

What is the InChIKey of 5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole?

The InChIKey is HNPFONBTUOIALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N3OS/c1-16-12-21(30)25-22(13-16)38-27(34-25)36-10-8-28(9-11-36)14-18(15-28)23-24(35-37-26(23)17-6-7-17)19-4-2-3-5-20(19)29(31,32)33/h2-5,12-13,17-18H,6-11,14-15H2,1H3.

What are the key properties of 5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole?

5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole has a molecular weight of 541.61 g/mol, XLogP of 8.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 142582464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).