N-[1-[2-[5-[4-[(2R)-4-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]piperidin-4-yl]-2-methylbutyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

C60H67N9S — CID 170569164

About N-[1-[2-[5-[4-[(2R)-4-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]piperidin-4-yl]-2-methylbutyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

N-[1-[2-[5-[4-[(2R)-4-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]piperidin-4-yl]-2-methylbutyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (PubChem CID 170569164) has the molecular formula C60H67N9S and a molecular weight of 946.33 g/mol. Its IUPAC name is N-[1-[2-[5-[4-[(2R)-4-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]piperidin-4-yl]-2-methylbutyl]-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-[4-[(2R)-4-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]piperidin-4-yl]-2-methylbutyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
• PubChem CID: 170569164
• Molecular Formula: C60H67N9S
• Molecular Weight: 946.33 g/mol
• Exact Mass: 945.52
• IUPAC Name: N-[1-[2-[5-[4-[(2R)-4-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]piperidin-4-yl]-2-methylbutyl]-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-c1ccc(C[C@H](C)CCC2CCN(CC(=C)Nc3ccc4c(C5CCC(=C)NC5=C)nn(C)c4c3)CC2)cc1C
• InChI: InChI=1S/C60H67N9S/c1-9-54-51(25-26-58(64-54)69-32-29-46-13-12-14-49(53(46)37-69)42(6)63-60-65-55-15-10-11-16-57(55)70-60)48-23-20-45(34-39(48)3)33-38(2)17-19-44-27-30-68(31-28-44)36-41(5)62-47-21-24-52-56(35-47)67(8)66-59(52)50-22-18-40(4)61-43(50)7/h9-16,20-21,23-26,34-35,38,44,50,61-62H,1,4-7,17-19,22,27-33,36-37H2,2-3,8H3,(H,63,65)/t38-,50?/m1/s1
• InChIKey: IPBORJMQRQRLCI-KKRKXOBMSA-N
• XLogP: 13.63
• TPSA: 86.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.33
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[5-[4-[(2R)-4-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]piperidin-4-yl]-2-methylbutyl]-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-[4-[(2R)-4-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]piperidin-4-yl]-2-methylbutyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (CID 170569164) is N-[1-[2-[5-[4-[(2R)-4-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]piperidin-4-yl]-2-methylbutyl]-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-[4-[(2R)-4-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]piperidin-4-yl]-2-methylbutyl]-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-[4-[(2R)-4-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]piperidin-4-yl]-2-methylbutyl]-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-c1ccc(C[C@H](C)CCC2CCN(CC(=C)Nc3ccc4c(C5CCC(=C)NC5=C)nn(C)c4c3)CC2)cc1C.

What is the InChIKey of N-[1-[2-[5-[4-[(2R)-4-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]piperidin-4-yl]-2-methylbutyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?

The InChIKey is IPBORJMQRQRLCI-KKRKXOBMSA-N. The full InChI is InChI=1S/C60H67N9S/c1-9-54-51(25-26-58(64-54)69-32-29-46-13-12-14-49(53(46)37-69)42(6)63-60-65-55-15-10-11-16-57(55)70-60)48-23-20-45(34-39(48)3)33-38(2)17-19-44-27-30-68(31-28-44)36-41(5)62-47-21-24-52-56(35-47)67(8)66-59(52)50-22-18-40(4)61-43(50)7/h9-16,20-21,23-26,34-35,38,44,50,61-62H,1,4-7,17-19,22,27-33,36-37H2,2-3,8H3,(H,63,65)/t38-,50?/m1/s1.

What are the key properties of N-[1-[2-[5-[4-[(2R)-4-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]piperidin-4-yl]-2-methylbutyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?

N-[1-[2-[5-[4-[(2R)-4-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]piperidin-4-yl]-2-methylbutyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine has a molecular weight of 946.33 g/mol, XLogP of 13.63, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[5-[4-[(2R)-4-[1-[2-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]prop-2-enyl]piperidin-4-yl]-2-methylbutyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 170569164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).