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

C61H70N10S — CID 170569606

IUPACN-[1-[2-[5-[3-[4-[4-[[1-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-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(CCCCN2CCN(CC3CCN(c4ccc5c(C6CCC(=C)NC6=C)nn(C)c5c4)CC3)CC2)c1C
InChIInChI=1S/C61H70N10S/c1-7-55-52(25-26-59(64-55)71-33-29-47-16-13-18-50(54(47)40-71)43(4)63-61-65-56-19-8-9-20-58(56)72-61)49-17-12-15-46(42(49)3)14-10-11-30-68-34-36-69(37-35-68)39-45-27-31-70(32-28-45)48-22-24-53-57(38-48)67(6)66-60(53)51-23-21-41(2)62-44(51)5/h7-9,12-13,15-20,22,24-26,38,45,51,62H,1-2,4-5,10-11,14,21,23,27-37,39-40H2,3,6H3,(H,63,65)
InChIKeyALUZXNNSLNFBMW-UHFFFAOYSA-N
MW975.37 g/mol
LogP12.19
Rot. Bonds15

About N-[1-[2-[5-[3-[4-[4-[[1-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-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-[4-[[1-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (PubChem CID 170569606) has the molecular formula C61H70N10S and a molecular weight of 975.37 g/mol. Its IUPAC name is N-[1-[2-[5-[3-[4-[4-[[1-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-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-[4-[[1-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
PubChem CID170569606
Molecular FormulaC61H70N10S
Molecular Weight975.37 g/mol
Exact Mass974.55
IUPAC NameN-[1-[2-[5-[3-[4-[4-[[1-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-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(CCCCN2CCN(CC3CCN(c4ccc5c(C6CCC(=C)NC6=C)nn(C)c5c4)CC3)CC2)c1C
InChIInChI=1S/C61H70N10S/c1-7-55-52(25-26-59(64-55)71-33-29-47-16-13-18-50(54(47)40-71)43(4)63-61-65-56-19-8-9-20-58(56)72-61)49-17-12-15-46(42(49)3)14-10-11-30-68-34-36-69(37-35-68)39-45-27-31-70(32-28-45)48-22-24-53-57(38-48)67(6)66-60(53)51-23-21-41(2)62-44(51)5/h7-9,12-13,15-20,22,24-26,38,45,51,62H,1-2,4-5,10-11,14,21,23,27-37,39-40H2,3,6H3,(H,63,65)
InChIKeyALUZXNNSLNFBMW-UHFFFAOYSA-N
XLogP12.19
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.37
LogP ≤ 512.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[1-[2-[5-[3-[4-[4-[[1-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-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-[4-[[1-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-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-[4-[[1-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (CID 170569606) is N-[1-[2-[5-[3-[4-[4-[[1-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-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-[4-[[1-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-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-[4-[[1-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-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(CCCCN2CCN(CC3CCN(c4ccc5c(C6CCC(=C)NC6=C)nn(C)c5c4)CC3)CC2)c1C.
What is the InChIKey of N-[1-[2-[5-[3-[4-[4-[[1-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?
The InChIKey is ALUZXNNSLNFBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H70N10S/c1-7-55-52(25-26-59(64-55)71-33-29-47-16-13-18-50(54(47)40-71)43(4)63-61-65-56-19-8-9-20-58(56)72-61)49-17-12-15-46(42(49)3)14-10-11-30-68-34-36-69(37-35-68)39-45-27-31-70(32-28-45)48-22-24-53-57(38-48)67(6)66-60(53)51-23-21-41(2)62-44(51)5/h7-9,12-13,15-20,22,24-26,38,45,51,62H,1-2,4-5,10-11,14,21,23,27-37,39-40H2,3,6H3,(H,63,65).
What are the key properties of N-[1-[2-[5-[3-[4-[4-[[1-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-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-[4-[[1-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-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 975.37 g/mol, XLogP of 12.19, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[5-[3-[4-[4-[[1-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-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 170569606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).