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

C65H70F3N9S — CID 170363086

IUPACN-[1-[2-[5-[3-[4-[(4R)-1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-3,3-difluoropiperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
SMILESC=Cc1nc(N2CCc3cccc(C(=C)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(CCCC[C@@H]2CCN(CC(=C)N3CCN(c4cc5c(=C)n(C6CCC(=C)NC6=C)c(=C)c5cc4F)CC3)CC2(F)F)c1C
InChIInChI=1S/C65H70F3N9S/c1-9-58-53(25-27-63(71-58)76-31-28-49-18-15-21-52(56(49)39-76)44(5)70-64-72-59-22-12-13-23-62(59)78-64)51-20-14-17-48(43(51)4)16-10-11-19-50-29-30-73(40-65(50,67)68)38-42(3)74-32-34-75(35-33-74)61-37-55-47(8)77(46(7)54(55)36-57(61)66)60-26-24-41(2)69-45(60)6/h9,12-15,17-18,20-23,25,27,36-37,50,60,69H,1-3,5-8,10-11,16,19,24,26,28-35,38-40H2,4H3,(H,70,72)/t50-,60?/m1/s1
InChIKeySUMGVMLZOSUGNF-BQWYIOEMSA-N
MW1066.40 g/mol
LogP12.83
Rot. Bonds16

About N-[1-[2-[5-[3-[4-[(4R)-1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-3,3-difluoropiperidin-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-[3-[4-[(4R)-1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-3,3-difluoropiperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (PubChem CID 170363086) has the molecular formula C65H70F3N9S and a molecular weight of 1066.40 g/mol. Its IUPAC name is N-[1-[2-[5-[3-[4-[(4R)-1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-3,3-difluoropiperidin-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 NameN-[1-[2-[5-[3-[4-[(4R)-1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-3,3-difluoropiperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
PubChem CID170363086
Molecular FormulaC65H70F3N9S
Molecular Weight1066.40 g/mol
Exact Mass1065.54
IUPAC NameN-[1-[2-[5-[3-[4-[(4R)-1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-3,3-difluoropiperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
SMILESC=Cc1nc(N2CCc3cccc(C(=C)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(CCCC[C@@H]2CCN(CC(=C)N3CCN(c4cc5c(=C)n(C6CCC(=C)NC6=C)c(=C)c5cc4F)CC3)CC2(F)F)c1C
InChIInChI=1S/C65H70F3N9S/c1-9-58-53(25-27-63(71-58)76-31-28-49-18-15-21-52(56(49)39-76)44(5)70-64-72-59-22-12-13-23-62(59)78-64)51-20-14-17-48(43(51)4)16-10-11-19-50-29-30-73(40-65(50,67)68)38-42(3)74-32-34-75(35-33-74)61-37-55-47(8)77(46(7)54(55)36-57(61)66)60-26-24-41(2)69-45(60)6/h9,12-15,17-18,20-23,25,27,36-37,50,60,69H,1-3,5-8,10-11,16,19,24,26,28-35,38-40H2,4H3,(H,70,72)/t50-,60?/m1/s1
InChIKeySUMGVMLZOSUGNF-BQWYIOEMSA-N
XLogP12.83
TPSA67.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.40
LogP ≤ 512.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[1-[2-[5-[3-[4-[(4R)-1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-3,3-difluoropiperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[5-[3-[4-[(4R)-1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-3,3-difluoropiperidin-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-[3-[4-[(4R)-1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-3,3-difluoropiperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (CID 170363086) is N-[1-[2-[5-[3-[4-[(4R)-1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-3,3-difluoropiperidin-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-[3-[4-[(4R)-1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-3,3-difluoropiperidin-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-[3-[4-[(4R)-1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-3,3-difluoropiperidin-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-c1cccc(CCCC[C@@H]2CCN(CC(=C)N3CCN(c4cc5c(=C)n(C6CCC(=C)NC6=C)c(=C)c5cc4F)CC3)CC2(F)F)c1C.
What is the InChIKey of N-[1-[2-[5-[3-[4-[(4R)-1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-3,3-difluoropiperidin-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 SUMGVMLZOSUGNF-BQWYIOEMSA-N. The full InChI is InChI=1S/C65H70F3N9S/c1-9-58-53(25-27-63(71-58)76-31-28-49-18-15-21-52(56(49)39-76)44(5)70-64-72-59-22-12-13-23-62(59)78-64)51-20-14-17-48(43(51)4)16-10-11-19-50-29-30-73(40-65(50,67)68)38-42(3)74-32-34-75(35-33-74)61-37-55-47(8)77(46(7)54(55)36-57(61)66)60-26-24-41(2)69-45(60)6/h9,12-15,17-18,20-23,25,27,36-37,50,60,69H,1-3,5-8,10-11,16,19,24,26,28-35,38-40H2,4H3,(H,70,72)/t50-,60?/m1/s1.
What are the key properties of N-[1-[2-[5-[3-[4-[(4R)-1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-3,3-difluoropiperidin-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-[3-[4-[(4R)-1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-3,3-difluoropiperidin-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 1066.40 g/mol, XLogP of 12.83, 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-[3-[4-[(4R)-1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-3,3-difluoropiperidin-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 170363086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).