2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-3-indolizin-1-yl-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole

C47H27N7OS — CID 141099588

IUPAC2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-3-indolizin-1-yl-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
SMILESc1ccc2nc(-c3nc(-c4ccn5ccccc45)c(-c4nc5ccccc5o4)c4c(-c5nc6ccccc6s5)c(-c5nc6ccccc6[nH]5)ccc34)ccc2c1
InChIInChI=1S/C47H27N7OS/c1-2-12-31-27(11-1)20-23-36(48-31)43-29-21-22-30(45-49-32-13-3-4-14-33(32)50-45)41(47-52-35-16-6-8-19-39(35)56-47)40(29)42(46-51-34-15-5-7-18-38(34)55-46)44(53-43)28-24-26-54-25-10-9-17-37(28)54/h1-26H,(H,49,50)
InChIKeyYWACLRVKTSLHRE-UHFFFAOYSA-N
MW737.85 g/mol
LogP12.00
Rot. Bonds5

About 2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-3-indolizin-1-yl-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole

2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-3-indolizin-1-yl-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole (PubChem CID 141099588) has the molecular formula C47H27N7OS and a molecular weight of 737.85 g/mol. Its IUPAC name is 2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-3-indolizin-1-yl-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-3-indolizin-1-yl-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
PubChem CID141099588
Molecular FormulaC47H27N7OS
Molecular Weight737.85 g/mol
Exact Mass737.20
IUPAC Name2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-3-indolizin-1-yl-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
SMILESc1ccc2nc(-c3nc(-c4ccn5ccccc45)c(-c4nc5ccccc5o4)c4c(-c5nc6ccccc6s5)c(-c5nc6ccccc6[nH]5)ccc34)ccc2c1
InChIInChI=1S/C47H27N7OS/c1-2-12-31-27(11-1)20-23-36(48-31)43-29-21-22-30(45-49-32-13-3-4-14-33(32)50-45)41(47-52-35-16-6-8-19-39(35)56-47)40(29)42(46-51-34-15-5-7-18-38(34)55-46)44(53-43)28-24-26-54-25-10-9-17-37(28)54/h1-26H,(H,49,50)
InChIKeyYWACLRVKTSLHRE-UHFFFAOYSA-N
XLogP12.00
TPSA97.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.85
LogP ≤ 512.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-3-indolizin-1-yl-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole with MolForge

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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
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
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-1,2-benzoxazol-3-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-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline;6-propan-2-yl-1,2-benzoxazol-3-amine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine;3-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine;2-propan-2-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 160944258
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
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
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;pteridine
CID 69691011
4-[8-amino-1-(4-methyl-1-benzofuran-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[8-amino-1-(7-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide;[4-[8-amino-1-[7-(1,3-thiazol-2-yl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methanol
CID 91153354

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-3-indolizin-1-yl-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-3-indolizin-1-yl-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole (CID 141099588) is 2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-3-indolizin-1-yl-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-3-indolizin-1-yl-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-3-indolizin-1-yl-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole is c1ccc2nc(-c3nc(-c4ccn5ccccc45)c(-c4nc5ccccc5o4)c4c(-c5nc6ccccc6s5)c(-c5nc6ccccc6[nH]5)ccc34)ccc2c1.
What is the InChIKey of 2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-3-indolizin-1-yl-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole?
The InChIKey is YWACLRVKTSLHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N7OS/c1-2-12-31-27(11-1)20-23-36(48-31)43-29-21-22-30(45-49-32-13-3-4-14-33(32)50-45)41(47-52-35-16-6-8-19-39(35)56-47)40(29)42(46-51-34-15-5-7-18-38(34)55-46)44(53-43)28-24-26-54-25-10-9-17-37(28)54/h1-26H,(H,49,50).
What are the key properties of 2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-3-indolizin-1-yl-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole?
2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-3-indolizin-1-yl-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole has a molecular weight of 737.85 g/mol, XLogP of 12.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-3-indolizin-1-yl-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 141099588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).