N-(8-azabicyclo[3.2.1]octan-3-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-1,3-benzothiazol-2-amine;4-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-piperidin-4-yl-1,3-benzothiazole;2-methyl-5-[2-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]indazole-7-carbonitrile

C62H63F3N16OS3 — CID 158595551

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-1,3-benzothiazol-2-amine;4-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-piperidin-4-yl-1,3-benzothiazole;2-methyl-5-[2-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]indazole-7-carbonitrile
SMILESCN(c1nc2cnc(-c3cc(C#N)c4nn(C)cc4c3)nc2s1)C1CCNCC1.COc1cc(-c2cc(F)c3nc(C4CCNCC4)sc3c2)ccc1F.Cc1cn2nc(-c3cc(F)c4nc(N(C)C5CC6CCC(C5)N6)sc4c3)cc(C)c2n1
InChIInChI=1S/C23H25FN6S.C20H20N8S.C19H18F2N2OS/c1-12-6-19(28-30-11-13(2)25-22(12)30)14-7-18(24)21-20(8-14)31-23(27-21)29(3)17-9-15-4-5-16(10-17)26-15;1-27-11-14-8-12(7-13(9-21)17(14)26-27)18-23-10-16-19(25-18)29-20(24-16)28(2)15-3-5-22-6-4-15;1-24-16-9-12(2-3-14(16)20)13-8-15(21)18-17(10-13)25-19(23-18)11-4-6-22-7-5-11/h6-8,11,15-17,26H,4-5,9-10H2,1-3H3;7-8,10-11,15,22H,3-6H2,1-2H3;2-3,8-11,22H,4-7H2,1H3
InChIKeyHUZFUBBPLDRGGD-UHFFFAOYSA-N
MW1201.49 g/mol
LogP11.90
Rot. Bonds9

About N-(8-azabicyclo[3.2.1]octan-3-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-1,3-benzothiazol-2-amine;4-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-piperidin-4-yl-1,3-benzothiazole;2-methyl-5-[2-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]indazole-7-carbonitrile

N-(8-azabicyclo[3.2.1]octan-3-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-1,3-benzothiazol-2-amine;4-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-piperidin-4-yl-1,3-benzothiazole;2-methyl-5-[2-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]indazole-7-carbonitrile (PubChem CID 158595551) has the molecular formula C62H63F3N16OS3 and a molecular weight of 1201.49 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-1,3-benzothiazol-2-amine;4-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-piperidin-4-yl-1,3-benzothiazole;2-methyl-5-[2-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]indazole-7-carbonitrile.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-1,3-benzothiazol-2-amine;4-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-piperidin-4-yl-1,3-benzothiazole;2-methyl-5-[2-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]indazole-7-carbonitrile
PubChem CID158595551
Molecular FormulaC62H63F3N16OS3
Molecular Weight1201.49 g/mol
Exact Mass1200.45
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-1,3-benzothiazol-2-amine;4-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-piperidin-4-yl-1,3-benzothiazole;2-methyl-5-[2-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]indazole-7-carbonitrile
SMILESCN(c1nc2cnc(-c3cc(C#N)c4nn(C)cc4c3)nc2s1)C1CCNCC1.COc1cc(-c2cc(F)c3nc(C4CCNCC4)sc3c2)ccc1F.Cc1cn2nc(-c3cc(F)c4nc(N(C)C5CC6CCC(C5)N6)sc4c3)cc(C)c2n1
InChIInChI=1S/C23H25FN6S.C20H20N8S.C19H18F2N2OS/c1-12-6-19(28-30-11-13(2)25-22(12)30)14-7-18(24)21-20(8-14)31-23(27-21)29(3)17-9-15-4-5-16(10-17)26-15;1-27-11-14-8-12(7-13(9-21)17(14)26-27)18-23-10-16-19(25-18)29-20(24-16)28(2)15-3-5-22-6-4-15;1-24-16-9-12(2-3-14(16)20)13-8-15(21)18-17(10-13)25-19(23-18)11-4-6-22-7-5-11/h6-8,11,15-17,26H,4-5,9-10H2,1-3H3;7-8,10-11,15,22H,3-6H2,1-2H3;2-3,8-11,22H,4-7H2,1H3
InChIKeyHUZFUBBPLDRGGD-UHFFFAOYSA-N
XLogP11.90
TPSA188.05 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.49
LogP ≤ 511.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Analyze N-(8-azabicyclo[3.2.1]octan-3-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-1,3-benzothiazol-2-amine;4-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-piperidin-4-yl-1,3-benzothiazole;2-methyl-5-[2-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]indazole-7-carbonitrile with MolForge

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Related Compounds

N-[4-(difluoromethoxy)phenyl]-6-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-amine;4,5-dimethyl-N-[6-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-1,3-thiazol-2-amine;4-methyl-N-[6-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-1,3-thiazol-2-amine;5-methyl-N-[6-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-1,3-thiazol-2-amine;N-[4-(trifluoromethoxy)phenyl]-6-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-amine;N-[4-(trifluoromethyl)phenyl]-6-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-amine
CID 159662883
2-[4-(difluoromethoxy)anilino]-6-(6,8-difluoro-2-methylimidazo[1,2-a]pyridin-3-yl)pyridine-4-carbonitrile;2-[4-(difluoromethoxy)-3-fluoroanilino]-6-(6-fluoro-2-methylimidazo[1,2-a]pyrimidin-3-yl)pyridine-4-carbonitrile;2-(6,8-difluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;N-[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 160146086
3-chloro-2-propan-2-ylthiophene;2,5-dichloro-4-propan-2-ylpyridine;1-(1,1-difluoroethyl)-2-propan-2-ylbenzene;3,5-difluoro-2-propan-2-ylpyridine;2,4-dimethyl-1-propan-2-ylbenzene;5,7-dimethyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine;2-fluoro-1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;5-fluoro-3-propan-2-yl-2H-indazole;methane;1-methoxy-2-methyl-3-propan-2-ylbenzene;4-methyl-2,5-di(propan-2-yl)pyrimidine;1-methyl-2-propan-2-ylimidazole;5-methyl-3-propan-2-ylpyridin-2-amine;2-methyl-3-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-4-propan-2-ylpyridine;1-methyl-2-propan-2-ylpyrrole;2-phenyl-5-propan-2-yl-1H-imidazole;2-propan-2-yl-1H-indole;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridine;4-propan-2-yl-3-(trifluoromethyl)pyridine
CID 162269176
2-amino-5-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]pyridine-3-carbonitrile;6-cyclopropyl-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-c]pyridine;2-fluoro-5-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]benzonitrile;6-(2-fluoro-4-pyridinyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridine;6-(4-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridine;N-[4-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]phenyl]acetamide;1-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]pyrrolidin-2-one
CID 157058897
3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine;bis(N-(3,4-dimethylphenyl)-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine);tris(N-(3,4-dimethylphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine)
CID 157200976
6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-2-(2,6-dimethylpiperidin-4-yl)oxy-4-fluoro-1,3-benzothiazole;N-methyl-6-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-amine;2-[2-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 157241689
N-[6-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[4-amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol;3-(2-amino-4-pyridinyl)-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(2-amino-4-pyridinyl)-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 157269005
3-(2-cyclopropyl-4-pyridinyl)-5-[5-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-1H-indazole;5-[5-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1H-indazole;5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-methyl-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole;2-methyl-6-[5-[5-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]-1,3-benzothiazole
CID 157445980
6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-N-piperidin-4-yl-1,3-benzothiazol-2-amine;4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-piperidin-4-yl-1,3-benzothiazol-2-amine;4-fluoro-6-(2-methyl-8-phenylmethoxyimidazo[1,2-b]pyridazin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole
CID 157562322
4-fluoro-6-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole;7-fluoro-5-(8-methoxy-2-methylimidazo[1,2-b]pyridazin-6-yl)-2-piperidin-4-yl-[1,3]thiazolo[5,4-b]pyridine;6-(7-fluoro-2-methylindazol-5-yl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[4,5-b]pyrazin-2-amine
CID 157572144
6-(2,7-dimethylindazol-5-yl)-N-(2,2-dimethylpiperidin-4-yl)-N-methyl-1,3-benzothiazol-2-amine;4-fluoro-6-(8-methoxy-2-methylimidazo[1,2-b]pyridazin-6-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazole;4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-2-[(2R)-2-methylpiperidin-4-yl]-1,3-benzothiazole
CID 157581379
5-[2-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-methylindazole-7-carbonitrile;2-[6-[methyl-(1-methylpiperidin-4-yl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 157654078

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-1,3-benzothiazol-2-amine;4-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-piperidin-4-yl-1,3-benzothiazole;2-methyl-5-[2-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]indazole-7-carbonitrile?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-1,3-benzothiazol-2-amine;4-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-piperidin-4-yl-1,3-benzothiazole;2-methyl-5-[2-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]indazole-7-carbonitrile (CID 158595551) is N-(8-azabicyclo[3.2.1]octan-3-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-1,3-benzothiazol-2-amine;4-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-piperidin-4-yl-1,3-benzothiazole;2-methyl-5-[2-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]indazole-7-carbonitrile.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-1,3-benzothiazol-2-amine;4-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-piperidin-4-yl-1,3-benzothiazole;2-methyl-5-[2-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]indazole-7-carbonitrile?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-1,3-benzothiazol-2-amine;4-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-piperidin-4-yl-1,3-benzothiazole;2-methyl-5-[2-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]indazole-7-carbonitrile is CN(c1nc2cnc(-c3cc(C#N)c4nn(C)cc4c3)nc2s1)C1CCNCC1.COc1cc(-c2cc(F)c3nc(C4CCNCC4)sc3c2)ccc1F.Cc1cn2nc(-c3cc(F)c4nc(N(C)C5CC6CCC(C5)N6)sc4c3)cc(C)c2n1.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-1,3-benzothiazol-2-amine;4-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-piperidin-4-yl-1,3-benzothiazole;2-methyl-5-[2-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]indazole-7-carbonitrile?
The InChIKey is HUZFUBBPLDRGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6S.C20H20N8S.C19H18F2N2OS/c1-12-6-19(28-30-11-13(2)25-22(12)30)14-7-18(24)21-20(8-14)31-23(27-21)29(3)17-9-15-4-5-16(10-17)26-15;1-27-11-14-8-12(7-13(9-21)17(14)26-27)18-23-10-16-19(25-18)29-20(24-16)28(2)15-3-5-22-6-4-15;1-24-16-9-12(2-3-14(16)20)13-8-15(21)18-17(10-13)25-19(23-18)11-4-6-22-7-5-11/h6-8,11,15-17,26H,4-5,9-10H2,1-3H3;7-8,10-11,15,22H,3-6H2,1-2H3;2-3,8-11,22H,4-7H2,1H3.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-1,3-benzothiazol-2-amine;4-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-piperidin-4-yl-1,3-benzothiazole;2-methyl-5-[2-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]indazole-7-carbonitrile?
N-(8-azabicyclo[3.2.1]octan-3-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-1,3-benzothiazol-2-amine;4-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-piperidin-4-yl-1,3-benzothiazole;2-methyl-5-[2-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]indazole-7-carbonitrile has a molecular weight of 1201.49 g/mol, XLogP of 11.90, 9 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-N-methyl-1,3-benzothiazol-2-amine;4-fluoro-6-(4-fluoro-3-methoxyphenyl)-2-piperidin-4-yl-1,3-benzothiazole;2-methyl-5-[2-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]indazole-7-carbonitrile is sourced from PubChem (CID 158595551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).