N-[1-[2-[6-ethenyl-5-[3-[[4-[4-[4-(6-fluoro-1,3-dimethylidene-2-pentan-2-ylisoindol-5-yl)piperazin-1-yl]butyl]phenyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

C62H66FN7S — CID 170363063

About N-[1-[2-[6-ethenyl-5-[3-[[4-[4-[4-(6-fluoro-1,3-dimethylidene-2-pentan-2-ylisoindol-5-yl)piperazin-1-yl]butyl]phenyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

N-[1-[2-[6-ethenyl-5-[3-[[4-[4-[4-(6-fluoro-1,3-dimethylidene-2-pentan-2-ylisoindol-5-yl)piperazin-1-yl]butyl]phenyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (PubChem CID 170363063) has the molecular formula C62H66FN7S and a molecular weight of 960.32 g/mol. Its IUPAC name is N-[1-[2-[6-ethenyl-5-[3-[[4-[4-[4-(6-fluoro-1,3-dimethylidene-2-pentan-2-ylisoindol-5-yl)piperazin-1-yl]butyl]phenyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[1-[2-[6-ethenyl-5-[3-[[4-[4-[4-(6-fluoro-1,3-dimethylidene-2-pentan-2-ylisoindol-5-yl)piperazin-1-yl]butyl]phenyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
• PubChem CID: 170363063
• Molecular Formula: C62H66FN7S
• Molecular Weight: 960.32 g/mol
• Exact Mass: 959.51
• IUPAC Name: N-[1-[2-[6-ethenyl-5-[3-[[4-[4-[4-(6-fluoro-1,3-dimethylidene-2-pentan-2-ylisoindol-5-yl)piperazin-1-yl]butyl]phenyl]methyl]-2-methylphenyl]-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(CCCCN3CCN(c4cc5c(=C)n(C(C)CCC)c(=C)c5cc4F)CC3)cc2)c1C
• InChI: InChI=1S/C62H66FN7S/c1-8-16-41(3)70-44(6)53-38-56(63)59(39-54(53)45(70)7)68-35-33-67(34-36-68)31-13-12-17-46-24-26-47(27-25-46)37-49-19-15-20-50(42(49)4)52-28-29-61(65-57(52)9-2)69-32-30-48-18-14-21-51(55(48)40-69)43(5)64-62-66-58-22-10-11-23-60(58)71-62/h9-11,14-15,18-29,38-39,41H,2,5-8,12-13,16-17,30-37,40H2,1,3-4H3,(H,64,66)
• InChIKey: YCVWZGAZGZRXBG-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 52.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.32
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[6-ethenyl-5-[3-[[4-[4-[4-(6-fluoro-1,3-dimethylidene-2-pentan-2-ylisoindol-5-yl)piperazin-1-yl]butyl]phenyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?

The IUPAC name of N-[1-[2-[6-ethenyl-5-[3-[[4-[4-[4-(6-fluoro-1,3-dimethylidene-2-pentan-2-ylisoindol-5-yl)piperazin-1-yl]butyl]phenyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (CID 170363063) is N-[1-[2-[6-ethenyl-5-[3-[[4-[4-[4-(6-fluoro-1,3-dimethylidene-2-pentan-2-ylisoindol-5-yl)piperazin-1-yl]butyl]phenyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine.

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

The canonical SMILES for N-[1-[2-[6-ethenyl-5-[3-[[4-[4-[4-(6-fluoro-1,3-dimethylidene-2-pentan-2-ylisoindol-5-yl)piperazin-1-yl]butyl]phenyl]methyl]-2-methylphenyl]-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(CCCCN3CCN(c4cc5c(=C)n(C(C)CCC)c(=C)c5cc4F)CC3)cc2)c1C.

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

The InChIKey is YCVWZGAZGZRXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H66FN7S/c1-8-16-41(3)70-44(6)53-38-56(63)59(39-54(53)45(70)7)68-35-33-67(34-36-68)31-13-12-17-46-24-26-47(27-25-46)37-49-19-15-20-50(42(49)4)52-28-29-61(65-57(52)9-2)69-32-30-48-18-14-21-51(55(48)40-69)43(5)64-62-66-58-22-10-11-23-60(58)71-62/h9-11,14-15,18-29,38-39,41H,2,5-8,12-13,16-17,30-37,40H2,1,3-4H3,(H,64,66).

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

N-[1-[2-[6-ethenyl-5-[3-[[4-[4-[4-(6-fluoro-1,3-dimethylidene-2-pentan-2-ylisoindol-5-yl)piperazin-1-yl]butyl]phenyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine has a molecular weight of 960.32 g/mol, XLogP of 12.97, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[6-ethenyl-5-[3-[[4-[4-[4-(6-fluoro-1,3-dimethylidene-2-pentan-2-ylisoindol-5-yl)piperazin-1-yl]butyl]phenyl]methyl]-2-methylphenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 170363063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).