N-[1-[2-[5-[3-[[4-[4-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]pent-4-enyl]phenyl]methyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

C65H65FN8S — CID 170363074

About N-[1-[2-[5-[3-[[4-[4-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]pent-4-enyl]phenyl]methyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

N-[1-[2-[5-[3-[[4-[4-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]pent-4-enyl]phenyl]methyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (PubChem CID 170363074) has the molecular formula C65H65FN8S and a molecular weight of 1009.36 g/mol. Its IUPAC name is N-[1-[2-[5-[3-[[4-[4-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]pent-4-enyl]phenyl]methyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[1-[2-[5-[3-[[4-[4-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]pent-4-enyl]phenyl]methyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
• PubChem CID: 170363074
• Molecular Formula: C65H65FN8S
• Molecular Weight: 1009.36 g/mol
• Exact Mass: 1008.50
• IUPAC Name: N-[1-[2-[5-[3-[[4-[4-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]pent-4-enyl]phenyl]methyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
• SMILES: C=Cc1nc(N2CCc3cccc(C(=C)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(Cc2ccc(CCCC(=C)N3CCN(c4cc5c(=C)n(C6CCC(=C)NC6=C)c(=C)c5cc4F)CC3)cc2)c1C
• InChI: InChI=1S/C65H65FN8S/c1-9-59-54(28-30-64(69-59)73-32-31-50-17-13-20-53(57(50)40-73)44(5)68-65-70-60-21-10-11-22-63(60)75-65)52-19-14-18-51(43(52)4)37-49-26-24-48(25-27-49)16-12-15-42(3)71-33-35-72(36-34-71)62-39-56-47(8)74(46(7)55(56)38-58(62)66)61-29-23-41(2)67-45(61)6/h9-11,13-14,17-22,24-28,30,38-39,61,67H,1-3,5-8,12,15-16,23,29,31-37,40H2,4H3,(H,68,70)
• InChIKey: XPQVUNYKVBIMMR-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 64.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.36
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[5-[3-[[4-[4-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]pent-4-enyl]phenyl]methyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?

The IUPAC name of N-[1-[2-[5-[3-[[4-[4-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]pent-4-enyl]phenyl]methyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (CID 170363074) is N-[1-[2-[5-[3-[[4-[4-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]pent-4-enyl]phenyl]methyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[1-[2-[5-[3-[[4-[4-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]pent-4-enyl]phenyl]methyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[1-[2-[5-[3-[[4-[4-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]pent-4-enyl]phenyl]methyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is C=Cc1nc(N2CCc3cccc(C(=C)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(Cc2ccc(CCCC(=C)N3CCN(c4cc5c(=C)n(C6CCC(=C)NC6=C)c(=C)c5cc4F)CC3)cc2)c1C.

What is the InChIKey of N-[1-[2-[5-[3-[[4-[4-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]pent-4-enyl]phenyl]methyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?

The InChIKey is XPQVUNYKVBIMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H65FN8S/c1-9-59-54(28-30-64(69-59)73-32-31-50-17-13-20-53(57(50)40-73)44(5)68-65-70-60-21-10-11-22-63(60)75-65)52-19-14-18-51(43(52)4)37-49-26-24-48(25-27-49)16-12-15-42(3)71-33-35-72(36-34-71)62-39-56-47(8)74(46(7)55(56)38-58(62)66)61-29-23-41(2)67-45(61)6/h9-11,13-14,17-22,24-28,30,38-39,61,67H,1-3,5-8,12,15-16,23,29,31-37,40H2,4H3,(H,68,70).

What are the key properties of N-[1-[2-[5-[3-[[4-[4-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]pent-4-enyl]phenyl]methyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?

N-[1-[2-[5-[3-[[4-[4-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]pent-4-enyl]phenyl]methyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine has a molecular weight of 1009.36 g/mol, XLogP of 13.07, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[5-[3-[[4-[4-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]pent-4-enyl]phenyl]methyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 170363074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).