8-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-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

C31H30F4N6O2S2 — CID 166531783

About 8-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-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-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-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 166531783) has the molecular formula C31H30F4N6O2S2 and a molecular weight of 658.75 g/mol. Its IUPAC name is 8-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-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-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-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: 166531783
• Molecular Formula: C31H30F4N6O2S2
• Molecular Weight: 658.75 g/mol
• Exact Mass: 658.18
• IUPAC Name: 8-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-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: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)c6sc(N)nc56)c(C(F)(F)F)cc24)SCC2(CCC2)C3)C[C@@H]1C
• InChI: InChI=1S/C31H30F4N6O2S2/c1-4-21(42)41-15(2)11-39(12-16(41)3)27-18-10-19(31(33,34)35)22(17-6-7-20(32)25-23(17)37-28(36)45-25)26-24(18)40(29(43)38-27)13-30(14-44-26)8-5-9-30/h4,6-7,10,15-16H,1,5,8-9,11-14H2,2-3H3,(H2,36,37)/t15-,16+
• InChIKey: UEGQCJYOYNSOEZ-IYBDPMFKSA-N
• XLogP: 6.30
• TPSA: 97.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.75
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-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-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-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 166531783) is 8-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-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-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-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-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-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 C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)c6sc(N)nc56)c(C(F)(F)F)cc24)SCC2(CCC2)C3)C[C@@H]1C.

What is the InChIKey of 8-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-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 UEGQCJYOYNSOEZ-IYBDPMFKSA-N. The full InChI is InChI=1S/C31H30F4N6O2S2/c1-4-21(42)41-15(2)11-39(12-16(41)3)27-18-10-19(31(33,34)35)22(17-6-7-20(32)25-23(17)37-28(36)45-25)26-24(18)40(29(43)38-27)13-30(14-44-26)8-5-9-30/h4,6-7,10,15-16H,1,5,8-9,11-14H2,2-3H3,(H2,36,37)/t15-,16+.

What are the key properties of 8-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-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-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-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 658.75 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 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-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-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 166531783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).