2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-ylquinolin-2-yl]-1,3-benzoxazole

C43H24N10OS — CID 141055142

IUPAC2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-ylquinolin-2-yl]-1,3-benzoxazole
SMILESc1ccc(-c2c(-c3cnccn3)cc3nc(-c4nc5ccccc5o4)c(-c4nc5ccccc5s4)c(-c4nc5ccccc5[nH]4)c3c2-c2ncccn2)nc1
InChIInChI=1S/C43H24N10OS/c1-2-11-26-25(10-1)50-41(51-26)37-35-30(22-24(31-23-44-20-21-46-31)34(29-14-7-8-17-45-29)36(35)40-47-18-9-19-48-40)49-39(42-52-27-12-3-5-15-32(27)54-42)38(37)43-53-28-13-4-6-16-33(28)55-43/h1-23H,(H,50,51)
InChIKeyYDEVLOZPXRFLGC-UHFFFAOYSA-N
MW728.80 g/mol
LogP9.84
Rot. Bonds6

About 2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-ylquinolin-2-yl]-1,3-benzoxazole

2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-ylquinolin-2-yl]-1,3-benzoxazole (PubChem CID 141055142) has the molecular formula C43H24N10OS and a molecular weight of 728.80 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-ylquinolin-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-ylquinolin-2-yl]-1,3-benzoxazole
PubChem CID141055142
Molecular FormulaC43H24N10OS
Molecular Weight728.80 g/mol
Exact Mass728.19
IUPAC Name2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-ylquinolin-2-yl]-1,3-benzoxazole
SMILESc1ccc(-c2c(-c3cnccn3)cc3nc(-c4nc5ccccc5o4)c(-c4nc5ccccc5s4)c(-c4nc5ccccc5[nH]4)c3c2-c2ncccn2)nc1
InChIInChI=1S/C43H24N10OS/c1-2-11-26-25(10-1)50-41(51-26)37-35-30(22-24(31-23-44-20-21-46-31)34(29-14-7-8-17-45-29)36(35)40-47-18-9-19-48-40)49-39(42-52-27-12-3-5-15-32(27)54-42)38(37)43-53-28-13-4-6-16-33(28)55-43/h1-23H,(H,50,51)
InChIKeyYDEVLOZPXRFLGC-UHFFFAOYSA-N
XLogP9.84
TPSA144.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.80
LogP ≤ 59.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-ylquinolin-2-yl]-1,3-benzoxazole with MolForge

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Launch Full Analysis

Related Compounds

1-cyclohexyl-3-propan-2-ylbenzene;1-cyclopentyl-3-propan-2-ylbenzene;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-ylisoquinoline;3-propan-2-ylisoquinoline;1-(2-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-3-(trifluoromethyl)pyridine
CID 157464689
2-[3-(10b,10c-Dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;2-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole
CID 157769145
1H-benzimidazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzothiazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzoxazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-imidazo[4,5-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-piperidin-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-pyrrol-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 158306259
benzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline
CID 158538440
N,N-dimethyl-6-propan-2-yl-1H-benzimidazol-2-amine;N,N-dimethyl-6-propan-2-yl-1,3-benzothiazol-2-amine;N,N-dimethyl-6-propan-2-yl-1,3-benzoxazol-2-amine;1,2-dimethyl-6-propan-2-yl-1-(trifluoromethyl)-3,4-dihydroisoquinoline;1-methyl-6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;1-methyl-6-propan-2-yl-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline
CID 158593998
2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-ylisoquinoline;3-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-yl-6-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine
CID 159430087
2-[3-(10b,10c-Dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-1,3-benzoxazole;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole
CID 160449291
2-(1-benzothiophen-2-yl)pyridine;2-[3,5-bis(trifluoromethyl)phenyl]pyridine;2-(2,4-difluorophenyl)-N,N-dimethylpyridin-4-amine;2-(2,4-difluorophenyl)-4-methoxypyridine;2-(2,4-difluorophenyl)pyridine;4,7-diphenylbenzo[h]quinoline;9-ethyl-2-(1-phenylbenzimidazol-2-yl)carbazole;2-(5-methylthiophen-2-yl)pyridine;2-naphthalen-1-yl-1,3-benzoxazole;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-thiophen-2-yl-5-(trifluoromethyl)pyridine
CID 160694799
1-cyclopentyl-3-propan-2-ylbenzene;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-ylisoquinoline;3-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-yl-6-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine
CID 161044231
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-5-phenylquinazolin-4-amine;N-(1,3-benzoxazol-2-ylmethyl)-2-methyl-5-phenylquinazolin-4-amine;2-chloro-5-(2-fluorophenyl)-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2-chloro-N-(pyridin-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;5-(3-fluorophenyl)-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2-methyl-5-phenyl-N-(pyrimidin-2-ylmethyl)quinazolin-4-amine;2-pyridin-3-yl-N-(pyridin-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 161553575
2-[3-Anthracen-9-yl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-1,3-benzoxazole;2-[4-anthracen-9-yl-6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-pyridinyl]-1,3-benzoxazole;2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole
CID 161951747
2-[3-(10b,10c-Dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;2-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]-3-phenylbenzimidazole-5-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole
CID 162122198

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-ylquinolin-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-ylquinolin-2-yl]-1,3-benzoxazole (CID 141055142) is 2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-ylquinolin-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-ylquinolin-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-ylquinolin-2-yl]-1,3-benzoxazole is c1ccc(-c2c(-c3cnccn3)cc3nc(-c4nc5ccccc5o4)c(-c4nc5ccccc5s4)c(-c4nc5ccccc5[nH]4)c3c2-c2ncccn2)nc1.
What is the InChIKey of 2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-ylquinolin-2-yl]-1,3-benzoxazole?
The InChIKey is YDEVLOZPXRFLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24N10OS/c1-2-11-26-25(10-1)50-41(51-26)37-35-30(22-24(31-23-44-20-21-46-31)34(29-14-7-8-17-45-29)36(35)40-47-18-9-19-48-40)49-39(42-52-27-12-3-5-15-32(27)54-42)38(37)43-53-28-13-4-6-16-33(28)55-43/h1-23H,(H,50,51).
What are the key properties of 2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-ylquinolin-2-yl]-1,3-benzoxazole?
2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-ylquinolin-2-yl]-1,3-benzoxazole has a molecular weight of 728.80 g/mol, XLogP of 9.84, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-ylquinolin-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 141055142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).