N-[1-[2-[5-[4-[4-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

C64H72FN9S — CID 170363092

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

N-[1-[2-[5-[4-[4-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (PubChem CID 170363092) has the molecular formula C64H72FN9S and a molecular weight of 1018.41 g/mol. Its IUPAC name is N-[1-[2-[5-[4-[4-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]butyl]-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-[4-[4-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
• PubChem CID: 170363092
• Molecular Formula: C64H72FN9S
• Molecular Weight: 1018.41 g/mol
• Exact Mass: 1017.56
• IUPAC Name: N-[1-[2-[5-[4-[4-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]butyl]-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-c1ccc(CCCCC2CCN(CCN3CCN(c4cc5c(=C)n(C6CCC(=C)NC6=C)c(=C)c5cc4F)CC3)CC2)cc1C
• InChI: InChI=1S/C64H72FN9S/c1-8-58-53(23-25-63(68-58)73-31-28-50-16-13-17-52(56(50)41-73)44(4)67-64-69-59-18-11-12-19-62(59)75-64)51-22-21-49(38-42(51)2)15-10-9-14-48-26-29-70(30-27-48)32-33-71-34-36-72(37-35-71)61-40-55-47(7)74(46(6)54(55)39-57(61)65)60-24-20-43(3)66-45(60)5/h8,11-13,16-19,21-23,25,38-40,48,60,66H,1,3-7,9-10,14-15,20,24,26-37,41H2,2H3,(H,67,69)
• InChIKey: RGSGHFXJXCUWTI-UHFFFAOYSA-N
• XLogP: 12.07
• TPSA: 67.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.41
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[5-[4-[4-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]butyl]-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-[4-[4-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (CID 170363092) is N-[1-[2-[5-[4-[4-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]butyl]-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-[4-[4-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]butyl]-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-[4-[4-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]butyl]-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-c1ccc(CCCCC2CCN(CCN3CCN(c4cc5c(=C)n(C6CCC(=C)NC6=C)c(=C)c5cc4F)CC3)CC2)cc1C.

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

The InChIKey is RGSGHFXJXCUWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H72FN9S/c1-8-58-53(23-25-63(68-58)73-31-28-50-16-13-17-52(56(50)41-73)44(4)67-64-69-59-18-11-12-19-62(59)75-64)51-22-21-49(38-42(51)2)15-10-9-14-48-26-29-70(30-27-48)32-33-71-34-36-72(37-35-71)61-40-55-47(7)74(46(6)54(55)39-57(61)65)60-24-20-43(3)66-45(60)5/h8,11-13,16-19,21-23,25,38-40,48,60,66H,1,3-7,9-10,14-15,20,24,26-37,41H2,2H3,(H,67,69).

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

N-[1-[2-[5-[4-[4-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine has a molecular weight of 1018.41 g/mol, XLogP of 12.07, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[5-[4-[4-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 170363092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).