N-[1-[2-[5-[3-[4-[1-[3-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]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

C60H67N9S — CID 177020430

IUPACN-[1-[2-[5-[3-[4-[1-[3-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]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)Nc3ccc4c(C5CCC(=C)NC5=C)nn(C)c4c3)CC2)c1C
InChIInChI=1S/C60H67N9S/c1-9-54-51(28-29-58(64-54)69-35-32-46-19-15-21-49(53(46)37-69)41(5)63-60-65-55-22-12-13-23-57(55)70-60)48-20-14-18-45(39(48)3)17-11-10-16-44-30-33-68(34-31-44)43(7)40(4)62-47-25-27-52-56(36-47)67(8)66-59(52)50-26-24-38(2)61-42(50)6/h9,12-15,18-23,25,27-29,36,43-44,50,61-62H,1-2,4-6,10-11,16-17,24,26,30-35,37H2,3,7-8H3,(H,63,65)
InChIKeyGHDXAXRSZVCPHL-UHFFFAOYSA-N
MW946.33 g/mol
LogP13.78
Rot. Bonds16

About N-[1-[2-[5-[3-[4-[1-[3-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]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-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]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 177020430) has the molecular formula C60H67N9S and a molecular weight of 946.33 g/mol. Its IUPAC name is N-[1-[2-[5-[3-[4-[1-[3-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]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-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]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 CID177020430
Molecular FormulaC60H67N9S
Molecular Weight946.33 g/mol
Exact Mass945.52
IUPAC NameN-[1-[2-[5-[3-[4-[1-[3-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]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)Nc3ccc4c(C5CCC(=C)NC5=C)nn(C)c4c3)CC2)c1C
InChIInChI=1S/C60H67N9S/c1-9-54-51(28-29-58(64-54)69-35-32-46-19-15-21-49(53(46)37-69)41(5)63-60-65-55-22-12-13-23-57(55)70-60)48-20-14-18-45(39(48)3)17-11-10-16-44-30-33-68(34-31-44)43(7)40(4)62-47-25-27-52-56(36-47)67(8)66-59(52)50-26-24-38(2)61-42(50)6/h9,12-15,18-23,25,27-29,36,43-44,50,61-62H,1-2,4-6,10-11,16-17,24,26,30-35,37H2,3,7-8H3,(H,63,65)
InChIKeyGHDXAXRSZVCPHL-UHFFFAOYSA-N
XLogP13.78
TPSA86.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.33
LogP ≤ 513.78
H-Bond Donors ≤ 53
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-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]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-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]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-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]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 177020430) is N-[1-[2-[5-[3-[4-[1-[3-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]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-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]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-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]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)Nc3ccc4c(C5CCC(=C)NC5=C)nn(C)c4c3)CC2)c1C.
What is the InChIKey of N-[1-[2-[5-[3-[4-[1-[3-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]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 GHDXAXRSZVCPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H67N9S/c1-9-54-51(28-29-58(64-54)69-35-32-46-19-15-21-49(53(46)37-69)41(5)63-60-65-55-22-12-13-23-57(55)70-60)48-20-14-18-45(39(48)3)17-11-10-16-44-30-33-68(34-31-44)43(7)40(4)62-47-25-27-52-56(36-47)67(8)66-59(52)50-26-24-38(2)61-42(50)6/h9,12-15,18-23,25,27-29,36,43-44,50,61-62H,1-2,4-6,10-11,16-17,24,26,30-35,37H2,3,7-8H3,(H,63,65).
What are the key properties of N-[1-[2-[5-[3-[4-[1-[3-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]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-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]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 946.33 g/mol, XLogP of 13.78, 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-[3-[4-[1-[3-[[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]amino]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 177020430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).