N-[1-[2-[5-[3-[[4-[3-[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperazin-1-yl]propyl]cyclohexyl]methyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

C62H71N9S — CID 177020914

About N-[1-[2-[5-[3-[[4-[3-[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperazin-1-yl]propyl]cyclohexyl]methyl]-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-[3-[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperazin-1-yl]propyl]cyclohexyl]methyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (PubChem CID 177020914) has the molecular formula C62H71N9S and a molecular weight of 974.38 g/mol. Its IUPAC name is N-[1-[2-[5-[3-[[4-[3-[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperazin-1-yl]propyl]cyclohexyl]methyl]-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-[[4-[3-[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperazin-1-yl]propyl]cyclohexyl]methyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
• PubChem CID: 177020914
• Molecular Formula: C62H71N9S
• Molecular Weight: 974.38 g/mol
• Exact Mass: 973.56
• IUPAC Name: N-[1-[2-[5-[3-[[4-[3-[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperazin-1-yl]propyl]cyclohexyl]methyl]-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(CC2CCC(CCCN3CCN(c4cccc5c(C6CCC(=C)NC6=C)nn(C)c45)CC3C)CC2)c1C
• InChI: InChI=1S/C62H71N9S/c1-8-55-52(30-31-59(65-55)71-34-32-47-16-11-19-50(54(47)39-71)43(5)64-62-66-56-21-9-10-23-58(56)72-62)49-18-12-17-48(42(49)4)37-46-27-25-45(26-28-46)15-14-33-69-35-36-70(38-41(69)3)57-22-13-20-53-60(67-68(7)61(53)57)51-29-24-40(2)63-44(51)6/h8-13,16-23,30-31,41,45-46,51,63H,1-2,5-6,14-15,24-29,32-39H2,3-4,7H3,(H,64,66)
• InChIKey: DACGWZLNWDISIZ-UHFFFAOYSA-N
• XLogP: 13.68
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.38
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[5-[3-[[4-[3-[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperazin-1-yl]propyl]cyclohexyl]methyl]-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-[3-[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperazin-1-yl]propyl]cyclohexyl]methyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (CID 177020914) is N-[1-[2-[5-[3-[[4-[3-[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperazin-1-yl]propyl]cyclohexyl]methyl]-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-[3-[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperazin-1-yl]propyl]cyclohexyl]methyl]-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-[3-[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperazin-1-yl]propyl]cyclohexyl]methyl]-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(CC2CCC(CCCN3CCN(c4cccc5c(C6CCC(=C)NC6=C)nn(C)c45)CC3C)CC2)c1C.

What is the InChIKey of N-[1-[2-[5-[3-[[4-[3-[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperazin-1-yl]propyl]cyclohexyl]methyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?

The InChIKey is DACGWZLNWDISIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H71N9S/c1-8-55-52(30-31-59(65-55)71-34-32-47-16-11-19-50(54(47)39-71)43(5)64-62-66-56-21-9-10-23-58(56)72-62)49-18-12-17-48(42(49)4)37-46-27-25-45(26-28-46)15-14-33-69-35-36-70(38-41(69)3)57-22-13-20-53-60(67-68(7)61(53)57)51-29-24-40(2)63-44(51)6/h8-13,16-23,30-31,41,45-46,51,63H,1-2,5-6,14-15,24-29,32-39H2,3-4,7H3,(H,64,66).

What are the key properties of N-[1-[2-[5-[3-[[4-[3-[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperazin-1-yl]propyl]cyclohexyl]methyl]-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-[3-[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperazin-1-yl]propyl]cyclohexyl]methyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine has a molecular weight of 974.38 g/mol, XLogP of 13.68, 14 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-[3-[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperazin-1-yl]propyl]cyclohexyl]methyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 177020914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).