N-[1-[2-[5-[3-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-2-methylphenyl]-6-(4,4-dimethylpent-1-en-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

C69H80FN9S — CID 170362944

IUPACN-[1-[2-[5-[3-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-2-methylphenyl]-6-(4,4-dimethylpent-1-en-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
SMILESC=C1CCC(n2c(=C)c3cc(F)c(N4CCN(C(=C)CN5CCC(CCCc6cccc(-c7ccc(N8CCc9cccc(C(=C)Nc%10nc%11ccccc%11s%10)c9C8)nc7C(=C)CC(C)(C)C)c6C)CC5)CC4)cc3c2=C)C(=C)N1
InChIInChI=1S/C69H80FN9S/c1-44(41-69(9,10)11)67-57(26-28-66(74-67)78-34-31-54-20-16-22-56(60(54)43-78)48(5)72-68-73-62-23-12-13-24-65(62)80-68)55-21-15-19-53(47(55)4)18-14-17-52-29-32-75(33-30-52)42-46(3)76-35-37-77(38-36-76)64-40-59-51(8)79(50(7)58(59)39-61(64)70)63-27-25-45(2)71-49(63)6/h12-13,15-16,19-24,26,28,39-40,52,63,71H,1-3,5-8,14,17-18,25,27,29-38,41-43H2,4,9-11H3,(H,72,73)
InChIKeyDDZKLYZFWZMDEO-UHFFFAOYSA-N
MW1086.53 g/mol
LogP14.00
Rot. Bonds16

About N-[1-[2-[5-[3-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-2-methylphenyl]-6-(4,4-dimethylpent-1-en-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

N-[1-[2-[5-[3-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-2-methylphenyl]-6-(4,4-dimethylpent-1-en-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (PubChem CID 170362944) has the molecular formula C69H80FN9S and a molecular weight of 1086.53 g/mol. Its IUPAC name is N-[1-[2-[5-[3-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-2-methylphenyl]-6-(4,4-dimethylpent-1-en-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[1-[2-[5-[3-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-2-methylphenyl]-6-(4,4-dimethylpent-1-en-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
PubChem CID170362944
Molecular FormulaC69H80FN9S
Molecular Weight1086.53 g/mol
Exact Mass1085.62
IUPAC NameN-[1-[2-[5-[3-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-2-methylphenyl]-6-(4,4-dimethylpent-1-en-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
SMILESC=C1CCC(n2c(=C)c3cc(F)c(N4CCN(C(=C)CN5CCC(CCCc6cccc(-c7ccc(N8CCc9cccc(C(=C)Nc%10nc%11ccccc%11s%10)c9C8)nc7C(=C)CC(C)(C)C)c6C)CC5)CC4)cc3c2=C)C(=C)N1
InChIInChI=1S/C69H80FN9S/c1-44(41-69(9,10)11)67-57(26-28-66(74-67)78-34-31-54-20-16-22-56(60(54)43-78)48(5)72-68-73-62-23-12-13-24-65(62)80-68)55-21-15-19-53(47(55)4)18-14-17-52-29-32-75(33-30-52)42-46(3)76-35-37-77(38-36-76)64-40-59-51(8)79(50(7)58(59)39-61(64)70)63-27-25-45(2)71-49(63)6/h12-13,15-16,19-24,26,28,39-40,52,63,71H,1-3,5-8,14,17-18,25,27,29-38,41-43H2,4,9-11H3,(H,72,73)
InChIKeyDDZKLYZFWZMDEO-UHFFFAOYSA-N
XLogP14.00
TPSA67.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001086.53
LogP ≤ 514.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[1-[2-[5-[3-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-2-methylphenyl]-6-(4,4-dimethylpent-1-en-2-yl)-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-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-2-methylphenyl]-6-(4,4-dimethylpent-1-en-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[1-[2-[5-[3-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-2-methylphenyl]-6-(4,4-dimethylpent-1-en-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (CID 170362944) is N-[1-[2-[5-[3-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-2-methylphenyl]-6-(4,4-dimethylpent-1-en-2-yl)-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-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-2-methylphenyl]-6-(4,4-dimethylpent-1-en-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[1-[2-[5-[3-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-2-methylphenyl]-6-(4,4-dimethylpent-1-en-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is C=C1CCC(n2c(=C)c3cc(F)c(N4CCN(C(=C)CN5CCC(CCCc6cccc(-c7ccc(N8CCc9cccc(C(=C)Nc%10nc%11ccccc%11s%10)c9C8)nc7C(=C)CC(C)(C)C)c6C)CC5)CC4)cc3c2=C)C(=C)N1.
What is the InChIKey of N-[1-[2-[5-[3-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-2-methylphenyl]-6-(4,4-dimethylpent-1-en-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?
The InChIKey is DDZKLYZFWZMDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H80FN9S/c1-44(41-69(9,10)11)67-57(26-28-66(74-67)78-34-31-54-20-16-22-56(60(54)43-78)48(5)72-68-73-62-23-12-13-24-65(62)80-68)55-21-15-19-53(47(55)4)18-14-17-52-29-32-75(33-30-52)42-46(3)76-35-37-77(38-36-76)64-40-59-51(8)79(50(7)58(59)39-61(64)70)63-27-25-45(2)71-49(63)6/h12-13,15-16,19-24,26,28,39-40,52,63,71H,1-3,5-8,14,17-18,25,27,29-38,41-43H2,4,9-11H3,(H,72,73).
What are the key properties of N-[1-[2-[5-[3-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-2-methylphenyl]-6-(4,4-dimethylpent-1-en-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?
N-[1-[2-[5-[3-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-2-methylphenyl]-6-(4,4-dimethylpent-1-en-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine has a molecular weight of 1086.53 g/mol, XLogP of 14.00, 16 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-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-2-methylphenyl]-6-(4,4-dimethylpent-1-en-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 170362944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).