N-[1-[2-[5-[3-[[4-[3-[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-ethenylamino]ethenyl]-2-fluoro-4-methylphenyl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

C64H73FN8S — CID 170362820

About N-[1-[2-[5-[3-[[4-[3-[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-ethenylamino]ethenyl]-2-fluoro-4-methylphenyl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

N-[1-[2-[5-[3-[[4-[3-[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-ethenylamino]ethenyl]-2-fluoro-4-methylphenyl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (PubChem CID 170362820) has the molecular formula C64H73FN8S and a molecular weight of 1005.41 g/mol. Its IUPAC name is N-[1-[2-[5-[3-[[4-[3-[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-ethenylamino]ethenyl]-2-fluoro-4-methylphenyl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[1-[2-[5-[3-[[4-[3-[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-ethenylamino]ethenyl]-2-fluoro-4-methylphenyl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
• PubChem CID: 170362820
• Molecular Formula: C64H73FN8S
• Molecular Weight: 1005.41 g/mol
• Exact Mass: 1004.57
• IUPAC Name: N-[1-[2-[5-[3-[[4-[3-[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-ethenylamino]ethenyl]-2-fluoro-4-methylphenyl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
• SMILES: C=CN(C(=C)c1cc(N2CCN(C(=C)CCC3CCC(Cc4cccc(-c5ccc(N6CCc7cccc(C(=C)Nc8nc9ccccc9s8)c7C6)nc5C)c4C)CC3)CC2)c(F)cc1C)C1CCC(=C)NC1=C
• InChI: InChI=1S/C64H73FN8S/c1-10-73(60-29-21-42(3)66-47(60)8)48(9)56-39-61(58(65)37-41(56)2)71-35-33-70(34-36-71)43(4)22-23-49-24-26-50(27-25-49)38-52-16-14-17-53(44(52)5)55-28-30-63(67-45(55)6)72-32-31-51-15-13-18-54(57(51)40-72)46(7)68-64-69-59-19-11-12-20-62(59)74-64/h10-20,28,30,37,39,49-50,60,66H,1,3-4,7-9,21-27,29,31-36,38,40H2,2,5-6H3,(H,68,69)
• InChIKey: RPNFQRSLTYFSAJ-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 62.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.41
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[5-[3-[[4-[3-[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-ethenylamino]ethenyl]-2-fluoro-4-methylphenyl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-6-methyl-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-[3-[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-ethenylamino]ethenyl]-2-fluoro-4-methylphenyl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (CID 170362820) is N-[1-[2-[5-[3-[[4-[3-[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-ethenylamino]ethenyl]-2-fluoro-4-methylphenyl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-6-methyl-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-[3-[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-ethenylamino]ethenyl]-2-fluoro-4-methylphenyl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-6-methyl-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-[3-[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-ethenylamino]ethenyl]-2-fluoro-4-methylphenyl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is C=CN(C(=C)c1cc(N2CCN(C(=C)CCC3CCC(Cc4cccc(-c5ccc(N6CCc7cccc(C(=C)Nc8nc9ccccc9s8)c7C6)nc5C)c4C)CC3)CC2)c(F)cc1C)C1CCC(=C)NC1=C.

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

The InChIKey is RPNFQRSLTYFSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H73FN8S/c1-10-73(60-29-21-42(3)66-47(60)8)48(9)56-39-61(58(65)37-41(56)2)71-35-33-70(34-36-71)43(4)22-23-49-24-26-50(27-25-49)38-52-16-14-17-53(44(52)5)55-28-30-63(67-45(55)6)72-32-31-51-15-13-18-54(57(51)40-72)46(7)68-64-69-59-19-11-12-20-62(59)74-64/h10-20,28,30,37,39,49-50,60,66H,1,3-4,7-9,21-27,29,31-36,38,40H2,2,5-6H3,(H,68,69).

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

N-[1-[2-[5-[3-[[4-[3-[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-ethenylamino]ethenyl]-2-fluoro-4-methylphenyl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine has a molecular weight of 1005.41 g/mol, XLogP of 14.73, 16 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-[[4-[3-[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-ethenylamino]ethenyl]-2-fluoro-4-methylphenyl]piperazin-1-yl]but-3-enyl]cyclohexyl]methyl]-2-methylphenyl]-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 170362820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).