(E)-3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(4-butan-2-ylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(1-methylindazol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;(E)-3-(4-methylsulfanylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(2-methylsulfanylpyrimidin-5-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one

C110H114N10O10S3 — CID 157081383

About (E)-3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(4-butan-2-ylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(1-methylindazol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;(E)-3-(4-methylsulfanylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(2-methylsulfanylpyrimidin-5-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one

(E)-3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(4-butan-2-ylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(1-methylindazol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;(E)-3-(4-methylsulfanylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(2-methylsulfanylpyrimidin-5-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one (PubChem CID 157081383) has the molecular formula C110H114N10O10S3 and a molecular weight of 1832.38 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(4-butan-2-ylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(1-methylindazol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;(E)-3-(4-methylsulfanylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(2-methylsulfanylpyrimidin-5-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(4-butan-2-ylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(1-methylindazol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;(E)-3-(4-methylsulfanylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(2-methylsulfanylpyrimidin-5-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one
• PubChem CID: 157081383
• Molecular Formula: C110H114N10O10S3
• Molecular Weight: 1832.38 g/mol
• Exact Mass: 1830.79
• IUPAC Name: (E)-3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(4-butan-2-ylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(1-methylindazol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;(E)-3-(4-methylsulfanylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(2-methylsulfanylpyrimidin-5-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one
• SMILES: CCC(C)c1ccc(/C=C/C(=O)N2CCC3(CC2)OCc2ccccc23)cc1.CSc1ccc(/C=C/C(=O)N2CCC3(CC2)OCc2ccccc23)cc1.CSc1ncc(/C=C/C(=O)N2CCC3(CC2)OCc2ccccc23)cn1.Cn1nc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccccc21.O=C(/C=C/c1nc2ccccc2s1)N1CCC2(CC1)OCc1ccccc12
• InChI: InChI=1S/C25H29NO2.C22H20N2O2S.C22H23NO2S.C21H21N3O2.C20H21N3O2S/c1-3-19(2)21-11-8-20(9-12-21)10-13-24(27)26-16-14-25(15-17-26)23-7-5-4-6-22(23)18-28-25;25-21(10-9-20-23-18-7-3-4-8-19(18)27-20)24-13-11-22(12-14-24)17-6-2-1-5-16(17)15-26-22;1-26-19-9-6-17(7-10-19)8-11-21(24)23-14-12-22(13-15-23)20-5-3-2-4-18(20)16-25-22;1-23-18-9-5-3-7-16(18)19(22-23)20(25)24-12-10-21(11-13-24)17-8-4-2-6-15(17)14-26-21;1-26-19-21-12-15(13-22-19)6-7-18(24)23-10-8-20(9-11-23)17-5-3-2-4-16(17)14-25-20/h4-13,19H,3,14-18H2,1-2H3;1-10H,11-15H2;2-11H,12-16H2,1H3;2-9H,10-14H2,1H3;2-7,12-13H,8-11,14H2,1H3/b13-10+;10-9+;11-8+;;7-6+
• InChIKey: ADOZCKPXXZOMGW-YNXMMOJKSA-N
• XLogP: 20.58
• TPSA: 204.19 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1832.38
LogP ≤ 5	20.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(4-butan-2-ylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(1-methylindazol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;(E)-3-(4-methylsulfanylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(2-methylsulfanylpyrimidin-5-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one?

The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(4-butan-2-ylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(1-methylindazol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;(E)-3-(4-methylsulfanylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(2-methylsulfanylpyrimidin-5-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one (CID 157081383) is (E)-3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(4-butan-2-ylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(1-methylindazol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;(E)-3-(4-methylsulfanylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(2-methylsulfanylpyrimidin-5-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one.

What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(4-butan-2-ylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(1-methylindazol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;(E)-3-(4-methylsulfanylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(2-methylsulfanylpyrimidin-5-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one?

The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(4-butan-2-ylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(1-methylindazol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;(E)-3-(4-methylsulfanylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(2-methylsulfanylpyrimidin-5-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one is CCC(C)c1ccc(/C=C/C(=O)N2CCC3(CC2)OCc2ccccc23)cc1.CSc1ccc(/C=C/C(=O)N2CCC3(CC2)OCc2ccccc23)cc1.CSc1ncc(/C=C/C(=O)N2CCC3(CC2)OCc2ccccc23)cn1.Cn1nc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccccc21.O=C(/C=C/c1nc2ccccc2s1)N1CCC2(CC1)OCc1ccccc12.

What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(4-butan-2-ylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(1-methylindazol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;(E)-3-(4-methylsulfanylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(2-methylsulfanylpyrimidin-5-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one?

The InChIKey is ADOZCKPXXZOMGW-YNXMMOJKSA-N. The full InChI is InChI=1S/C25H29NO2.C22H20N2O2S.C22H23NO2S.C21H21N3O2.C20H21N3O2S/c1-3-19(2)21-11-8-20(9-12-21)10-13-24(27)26-16-14-25(15-17-26)23-7-5-4-6-22(23)18-28-25;25-21(10-9-20-23-18-7-3-4-8-19(18)27-20)24-13-11-22(12-14-24)17-6-2-1-5-16(17)15-26-22;1-26-19-9-6-17(7-10-19)8-11-21(24)23-14-12-22(13-15-23)20-5-3-2-4-18(20)16-25-22;1-23-18-9-5-3-7-16(18)19(22-23)20(25)24-12-10-21(11-13-24)17-8-4-2-6-15(17)14-26-21;1-26-19-21-12-15(13-22-19)6-7-18(24)23-10-8-20(9-11-23)17-5-3-2-4-16(17)14-25-20/h4-13,19H,3,14-18H2,1-2H3;1-10H,11-15H2;2-11H,12-16H2,1H3;2-9H,10-14H2,1H3;2-7,12-13H,8-11,14H2,1H3/b13-10+;10-9+;11-8+;;7-6+.

What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(4-butan-2-ylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(1-methylindazol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;(E)-3-(4-methylsulfanylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(2-methylsulfanylpyrimidin-5-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one?

(E)-3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(4-butan-2-ylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(1-methylindazol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;(E)-3-(4-methylsulfanylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(2-methylsulfanylpyrimidin-5-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one has a molecular weight of 1832.38 g/mol, XLogP of 20.58, 13 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(4-butan-2-ylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(1-methylindazol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone;(E)-3-(4-methylsulfanylphenyl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(2-methylsulfanylpyrimidin-5-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one is sourced from PubChem (CID 157081383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).