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

C65H72FN9S — CID 170362967

About N-[1-[2-[5-[3-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-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-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-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 170362967) has the molecular formula C65H72FN9S and a molecular weight of 1030.42 g/mol. Its IUPAC name is N-[1-[2-[5-[3-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-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-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-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: 170362967
• Molecular Formula: C65H72FN9S
• Molecular Weight: 1030.42 g/mol
• Exact Mass: 1029.56
• IUPAC Name: N-[1-[2-[5-[3-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-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(C(=C)CN5CCC(CCCc6cccc(-c7ccc(N8CCc9cccc(C(=C)Nc%10nc%11ccccc%11s%10)c9C8)nc7C(=C)C)c6C)CC5)CC4)cc3c2=C)C(=C)N1
• InChI: InChI=1S/C65H72FN9S/c1-41(2)64-54(24-26-63(70-64)74-32-29-51-18-14-20-53(57(51)40-74)45(6)68-65-69-59-21-10-11-22-62(59)76-65)52-19-13-17-50(44(52)5)16-12-15-49-27-30-71(31-28-49)39-43(4)72-33-35-73(36-34-72)61-38-56-48(9)75(47(8)55(56)37-58(61)66)60-25-23-42(3)67-46(60)7/h10-11,13-14,17-22,24,26,37-38,49,60,67H,1,3-4,6-9,12,15-16,23,25,27-36,39-40H2,2,5H3,(H,68,69)
• InChIKey: GPZSGCCPOKHXDN-UHFFFAOYSA-N
• XLogP: 12.58
• TPSA: 67.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.42
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[5-[3-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-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-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (CID 170362967) is N-[1-[2-[5-[3-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-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-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-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-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-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(C(=C)CN5CCC(CCCc6cccc(-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-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-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 GPZSGCCPOKHXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H72FN9S/c1-41(2)64-54(24-26-63(70-64)74-32-29-51-18-14-20-53(57(51)40-74)45(6)68-65-69-59-21-10-11-22-62(59)76-65)52-19-13-17-50(44(52)5)16-12-15-49-27-30-71(31-28-49)39-43(4)72-33-35-73(36-34-72)61-38-56-48(9)75(47(8)55(56)37-58(61)66)60-25-23-42(3)67-46(60)7/h10-11,13-14,17-22,24,26,37-38,49,60,67H,1,3-4,6-9,12,15-16,23,25,27-36,39-40H2,2,5H3,(H,68,69).

What are the key properties of N-[1-[2-[5-[3-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-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-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-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 1030.42 g/mol, XLogP of 12.58, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[5-[3-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-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 170362967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).