2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine

C65H70F3N17S3 — CID 158994528

IUPAC2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine
SMILESCc1cn2nc(-c3cc(F)c4nc(C5CCN6CCCC6C5)sc4c3)ccc2n1.Cc1cn2nc(-c3cc(F)c4nc(N(C)C5CCN[C@@H](C)C5)sc4c3)cc(C)c2n1.Cc1cn2nc(-c3cc(F)c4nc(N(C)C5CCN[C@@H](C)C5)sc4c3)ccc2n1
InChIInChI=1S/C22H25FN6S.C22H22FN5S.C21H23FN6S/c1-12-7-18(27-29-11-14(3)25-21(12)29)15-9-17(23)20-19(10-15)30-22(26-20)28(4)16-5-6-24-13(2)8-16;1-13-12-28-20(24-13)5-4-18(26-28)15-10-17(23)21-19(11-15)29-22(25-21)14-6-8-27-7-2-3-16(27)9-14;1-12-8-15(6-7-23-12)27(3)21-25-20-16(22)9-14(10-18(20)29-21)17-4-5-19-24-13(2)11-28(19)26-17/h7,9-11,13,16,24H,5-6,8H2,1-4H3;4-5,10-12,14,16H,2-3,6-9H2,1H3;4-5,9-12,15,23H,6-8H2,1-3H3/t13-,16?;;12-,15?/m0.0/s1
InChIKeyJQOOLHMWUYVBBK-DOICYHSUSA-N
MW1242.59 g/mol
LogP13.16
Rot. Bonds8

About 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine

2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 158994528) has the molecular formula C65H70F3N17S3 and a molecular weight of 1242.59 g/mol. Its IUPAC name is 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine
PubChem CID158994528
Molecular FormulaC65H70F3N17S3
Molecular Weight1242.59 g/mol
Exact Mass1241.51
IUPAC Name2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine
SMILESCc1cn2nc(-c3cc(F)c4nc(C5CCN6CCCC6C5)sc4c3)ccc2n1.Cc1cn2nc(-c3cc(F)c4nc(N(C)C5CCN[C@@H](C)C5)sc4c3)cc(C)c2n1.Cc1cn2nc(-c3cc(F)c4nc(N(C)C5CCN[C@@H](C)C5)sc4c3)ccc2n1
InChIInChI=1S/C22H25FN6S.C22H22FN5S.C21H23FN6S/c1-12-7-18(27-29-11-14(3)25-21(12)29)15-9-17(23)20-19(10-15)30-22(26-20)28(4)16-5-6-24-13(2)8-16;1-13-12-28-20(24-13)5-4-18(26-28)15-10-17(23)21-19(11-15)29-22(25-21)14-6-8-27-7-2-3-16(27)9-14;1-12-8-15(6-7-23-12)27(3)21-25-20-16(22)9-14(10-18(20)29-21)17-4-5-19-24-13(2)11-28(19)26-17/h7,9-11,13,16,24H,5-6,8H2,1-4H3;4-5,10-12,14,16H,2-3,6-9H2,1H3;4-5,9-12,15,23H,6-8H2,1-3H3/t13-,16?;;12-,15?/m0.0/s1
InChIKeyJQOOLHMWUYVBBK-DOICYHSUSA-N
XLogP13.16
TPSA163.02 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001242.59
LogP ≤ 513.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

6-[6-(4-Methylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazin-2-yl]-1,3-benzothiazole
CID 127037644
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CID 71526082
Trans-N2-(4-{4-amino-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 20817078
6-[6-[3-(4-Fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole
CID 23537597
2-Butyl-6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazole
CID 91484485
2-[4-[2-[[3-[7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methyl]-4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-10-ium-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole
CID 123481644
2-fluoro-4-[6-[2-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-[2-[4-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-imidazol-2-yl]methyl]aniline
CID 132035489
3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-[[3-[7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 137024832
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine;ethane;5-[7-fluoro-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine
CID 145034290
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine
CID 145664888
6-(2,8-Dimethylimidazo[1,2-b]pyridazin-6-yl)-2-(3,5-dimethylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole
CID 148183645
6-(2,8-Dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-piperazin-1-yl-1,3-benzothiazole
CID 149029650

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine (CID 158994528) is 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine is Cc1cn2nc(-c3cc(F)c4nc(C5CCN6CCCC6C5)sc4c3)ccc2n1.Cc1cn2nc(-c3cc(F)c4nc(N(C)C5CCN[C@@H](C)C5)sc4c3)cc(C)c2n1.Cc1cn2nc(-c3cc(F)c4nc(N(C)C5CCN[C@@H](C)C5)sc4c3)ccc2n1.
What is the InChIKey of 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine?
The InChIKey is JQOOLHMWUYVBBK-DOICYHSUSA-N. The full InChI is InChI=1S/C22H25FN6S.C22H22FN5S.C21H23FN6S/c1-12-7-18(27-29-11-14(3)25-21(12)29)15-9-17(23)20-19(10-15)30-22(26-20)28(4)16-5-6-24-13(2)8-16;1-13-12-28-20(24-13)5-4-18(26-28)15-10-17(23)21-19(11-15)29-22(25-21)14-6-8-27-7-2-3-16(27)9-14;1-12-8-15(6-7-23-12)27(3)21-25-20-16(22)9-14(10-18(20)29-21)17-4-5-19-24-13(2)11-28(19)26-17/h7,9-11,13,16,24H,5-6,8H2,1-4H3;4-5,10-12,14,16H,2-3,6-9H2,1H3;4-5,9-12,15,23H,6-8H2,1-3H3/t13-,16?;;12-,15?/m0.0/s1.
What are the key properties of 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine?
2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine has a molecular weight of 1242.59 g/mol, XLogP of 13.16, 8 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-1,3-benzothiazole;6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 158994528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).