8-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-piperazin-1-yl-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one

C26H24F4N6OS2 — CID 166534249

About 8-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-piperazin-1-yl-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one

8-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-piperazin-1-yl-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one (PubChem CID 166534249) has the molecular formula C26H24F4N6OS2 and a molecular weight of 576.65 g/mol. Its IUPAC name is 8-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-piperazin-1-yl-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one.

Molecular Properties

• Compound Name: 8-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-piperazin-1-yl-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one
• PubChem CID: 166534249
• Molecular Formula: C26H24F4N6OS2
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.14
• IUPAC Name: 8-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-piperazin-1-yl-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one
• SMILES: Nc1nc2c(-c3c(C(F)(F)F)cc4c(N5CCNCC5)nc(=O)n5c4c3SCC3(CCC3)C5)ccc(F)c2s1
• InChI: InChI=1S/C26H24F4N6OS2/c27-16-3-2-13(18-20(16)39-23(31)33-18)17-15(26(28,29)30)10-14-19-21(17)38-12-25(4-1-5-25)11-36(19)24(37)34-22(14)35-8-6-32-7-9-35/h2-3,10,32H,1,4-9,11-12H2,(H2,31,33)
• InChIKey: ZILNDIKWOSKBSF-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 89.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-piperazin-1-yl-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one?

The IUPAC name of 8-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-piperazin-1-yl-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one (CID 166534249) is 8-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-piperazin-1-yl-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one.

What is the SMILES notation for 8-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-piperazin-1-yl-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one?

The canonical SMILES for 8-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-piperazin-1-yl-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one is Nc1nc2c(-c3c(C(F)(F)F)cc4c(N5CCNCC5)nc(=O)n5c4c3SCC3(CCC3)C5)ccc(F)c2s1.

What is the InChIKey of 8-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-piperazin-1-yl-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one?

The InChIKey is ZILNDIKWOSKBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N6OS2/c27-16-3-2-13(18-20(16)39-23(31)33-18)17-15(26(28,29)30)10-14-19-21(17)38-12-25(4-1-5-25)11-36(19)24(37)34-22(14)35-8-6-32-7-9-35/h2-3,10,32H,1,4-9,11-12H2,(H2,31,33).

What are the key properties of 8-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-piperazin-1-yl-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one?

8-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-piperazin-1-yl-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one has a molecular weight of 576.65 g/mol, XLogP of 5.10, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-piperazin-1-yl-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one is sourced from PubChem (CID 166534249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).