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

C63H69FN8S — CID 170363681

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

N-[1-[2-[5-[3-[3-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]propyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (PubChem CID 170363681) has the molecular formula C63H69FN8S and a molecular weight of 989.37 g/mol. Its IUPAC name is N-[1-[2-[5-[3-[3-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]propyl]-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-[3-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]propyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
• PubChem CID: 170363681
• Molecular Formula: C63H69FN8S
• Molecular Weight: 989.37 g/mol
• Exact Mass: 988.53
• IUPAC Name: N-[1-[2-[5-[3-[3-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]propyl]-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(CCCC2CCN(CC3CCN(c4cc5c(=C)n(C6CCC(=C)NC6=C)c(=C)c5cc4F)CC3)CC2)c1C
• InChI: InChI=1S/C63H69FN8S/c1-8-57-52(23-25-62(67-57)71-35-30-49-17-13-19-51(55(49)39-71)42(4)66-63-68-58-20-9-10-21-61(58)73-63)50-18-12-16-48(41(50)3)15-11-14-46-26-31-69(32-27-46)38-47-28-33-70(34-29-47)60-37-54-45(7)72(44(6)53(54)36-56(60)64)59-24-22-40(2)65-43(59)5/h8-10,12-13,16-21,23,25,36-37,46-47,59,65H,1-2,4-7,11,14-15,22,24,26-35,38-39H2,3H3,(H,66,68)
• InChIKey: MLHWOABGLOPCKD-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 64.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.37
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[5-[3-[3-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]propyl]-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-[3-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]propyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (CID 170363681) is N-[1-[2-[5-[3-[3-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]propyl]-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-[3-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]propyl]-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-[3-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]propyl]-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(CCCC2CCN(CC3CCN(c4cc5c(=C)n(C6CCC(=C)NC6=C)c(=C)c5cc4F)CC3)CC2)c1C.

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

The InChIKey is MLHWOABGLOPCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H69FN8S/c1-8-57-52(23-25-62(67-57)71-35-30-49-17-13-19-51(55(49)39-71)42(4)66-63-68-58-20-9-10-21-61(58)73-63)50-18-12-16-48(41(50)3)15-11-14-46-26-31-69(32-27-46)38-47-28-33-70(34-29-47)60-37-54-45(7)72(44(6)53(54)36-56(60)64)59-24-22-40(2)65-43(59)5/h8-10,12-13,16-21,23,25,36-37,46-47,59,65H,1-2,4-7,11,14-15,22,24,26-35,38-39H2,3H3,(H,66,68).

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

N-[1-[2-[5-[3-[3-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]propyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine has a molecular weight of 989.37 g/mol, XLogP of 12.77, 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-[3-[1-[[1-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]propyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 170363681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).