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

C66H74FN9S — CID 170363128

IUPACN-[1-[2-[5-[3-[4-[1-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-en-2-yl]piperidin-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(CCCCC2CCN(C(C)C(=C)N3CCN(c4cc5c(=C)n(C6CCC(=C)NC6=C)c(=C)c5cc4F)CC3)CC2)c1C
InChIInChI=1S/C66H74FN9S/c1-10-60-55(26-28-65(70-60)75-34-31-52-20-16-22-54(58(52)41-75)44(4)69-66-71-61-23-13-14-24-64(61)77-66)53-21-15-19-51(43(53)3)18-12-11-17-50-29-32-72(33-30-50)46(6)47(7)73-35-37-74(38-36-73)63-40-57-49(9)76(48(8)56(57)39-59(63)67)62-27-25-42(2)68-45(62)5/h10,13-16,19-24,26,28,39-40,46,50,62,68H,1-2,4-5,7-9,11-12,17-18,25,27,29-38,41H2,3,6H3,(H,69,71)
InChIKeyLAEGNGSTONKTFY-UHFFFAOYSA-N
MW1044.45 g/mol
LogP12.97
Rot. Bonds16

About N-[1-[2-[5-[3-[4-[1-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-en-2-yl]piperidin-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-[1-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-en-2-yl]piperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (PubChem CID 170363128) has the molecular formula C66H74FN9S and a molecular weight of 1044.45 g/mol. Its IUPAC name is N-[1-[2-[5-[3-[4-[1-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-en-2-yl]piperidin-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-[1-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-en-2-yl]piperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
PubChem CID170363128
Molecular FormulaC66H74FN9S
Molecular Weight1044.45 g/mol
Exact Mass1043.58
IUPAC NameN-[1-[2-[5-[3-[4-[1-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-en-2-yl]piperidin-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(CCCCC2CCN(C(C)C(=C)N3CCN(c4cc5c(=C)n(C6CCC(=C)NC6=C)c(=C)c5cc4F)CC3)CC2)c1C
InChIInChI=1S/C66H74FN9S/c1-10-60-55(26-28-65(70-60)75-34-31-52-20-16-22-54(58(52)41-75)44(4)69-66-71-61-23-13-14-24-64(61)77-66)53-21-15-19-51(43(53)3)18-12-11-17-50-29-32-72(33-30-50)46(6)47(7)73-35-37-74(38-36-73)63-40-57-49(9)76(48(8)56(57)39-59(63)67)62-27-25-42(2)68-45(62)5/h10,13-16,19-24,26,28,39-40,46,50,62,68H,1-2,4-5,7-9,11-12,17-18,25,27,29-38,41H2,3,6H3,(H,69,71)
InChIKeyLAEGNGSTONKTFY-UHFFFAOYSA-N
XLogP12.97
TPSA67.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.45
LogP ≤ 512.97
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-[1-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-en-2-yl]piperidin-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-[1-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-en-2-yl]piperidin-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-[1-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-en-2-yl]piperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (CID 170363128) is N-[1-[2-[5-[3-[4-[1-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-en-2-yl]piperidin-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-[1-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-en-2-yl]piperidin-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-[1-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-en-2-yl]piperidin-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(CCCCC2CCN(C(C)C(=C)N3CCN(c4cc5c(=C)n(C6CCC(=C)NC6=C)c(=C)c5cc4F)CC3)CC2)c1C.
What is the InChIKey of N-[1-[2-[5-[3-[4-[1-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-en-2-yl]piperidin-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 LAEGNGSTONKTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H74FN9S/c1-10-60-55(26-28-65(70-60)75-34-31-52-20-16-22-54(58(52)41-75)44(4)69-66-71-61-23-13-14-24-64(61)77-66)53-21-15-19-51(43(53)3)18-12-11-17-50-29-32-72(33-30-50)46(6)47(7)73-35-37-74(38-36-73)63-40-57-49(9)76(48(8)56(57)39-59(63)67)62-27-25-42(2)68-45(62)5/h10,13-16,19-24,26,28,39-40,46,50,62,68H,1-2,4-5,7-9,11-12,17-18,25,27,29-38,41H2,3,6H3,(H,69,71).
What are the key properties of N-[1-[2-[5-[3-[4-[1-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-en-2-yl]piperidin-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-[1-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-en-2-yl]piperidin-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 1044.45 g/mol, XLogP of 12.97, 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-[1-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-en-2-yl]piperidin-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 170363128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).