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

C64H65FN8S — CID 170363030

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

N-[1-[2-[5-[3-[[4-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (PubChem CID 170363030) has the molecular formula C64H65FN8S and a molecular weight of 997.34 g/mol. Its IUPAC name is N-[1-[2-[5-[3-[[4-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-6-prop-1-en-2-yl-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-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
• PubChem CID: 170363030
• Molecular Formula: C64H65FN8S
• Molecular Weight: 997.34 g/mol
• Exact Mass: 996.50
• IUPAC Name: N-[1-[2-[5-[3-[[4-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
• SMILES: C=C1CCC(n2c(=C)c3cc(F)c(N4CCN(CCCc5ccc(Cc6cccc(-c7ccc(N8CCc9cccc(C(=C)Nc%10nc%11ccccc%11s%10)c9C8)nc7C(=C)C)c6C)cc5)CC4)cc3c2=C)C(=C)N1
• InChI: InChI=1S/C64H65FN8S/c1-40(2)63-53(26-28-62(69-63)72-31-29-49-15-11-18-52(56(49)39-72)43(5)67-64-68-58-19-9-10-20-61(58)74-64)51-17-12-16-50(42(51)4)36-48-24-22-47(23-25-48)14-13-30-70-32-34-71(35-33-70)60-38-55-46(8)73(45(7)54(55)37-57(60)65)59-27-21-41(3)66-44(59)6/h9-12,15-20,22-26,28,37-38,59,66H,1,3,5-8,13-14,21,27,29-36,39H2,2,4H3,(H,67,68)
• InChIKey: ZQDLOERECJSVOT-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 64.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.34
LogP ≤ 5	12.56
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-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-6-prop-1-en-2-yl-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-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (CID 170363030) is N-[1-[2-[5-[3-[[4-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-6-prop-1-en-2-yl-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-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-6-prop-1-en-2-yl-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-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is C=C1CCC(n2c(=C)c3cc(F)c(N4CCN(CCCc5ccc(Cc6cccc(-c7ccc(N8CCc9cccc(C(=C)Nc%10nc%11ccccc%11s%10)c9C8)nc7C(=C)C)c6C)cc5)CC4)cc3c2=C)C(=C)N1.

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

The InChIKey is ZQDLOERECJSVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H65FN8S/c1-40(2)63-53(26-28-62(69-63)72-31-29-49-15-11-18-52(56(49)39-72)43(5)67-64-68-58-19-9-10-20-61(58)74-64)51-17-12-16-50(42(51)4)36-48-24-22-47(23-25-48)14-13-30-70-32-34-71(35-33-70)60-38-55-46(8)73(45(7)54(55)37-57(60)65)59-27-21-41(3)66-44(59)6/h9-12,15-20,22-26,28,37-38,59,66H,1,3,5-8,13-14,21,27,29-36,39H2,2,4H3,(H,67,68).

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

N-[1-[2-[5-[3-[[4-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine has a molecular weight of 997.34 g/mol, XLogP of 12.56, 14 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-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]propyl]phenyl]methyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 170363030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).