2-[1-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(1,8-naphthyridin-2-yl)-1-pyridin-2-yl-6-quinoxalin-2-yl-1,3-benzothiazol-7-yl]-1,3-benzoxazole

C58H33N9O2S2 — CID 141436872

IUPAC2-[1-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(1,8-naphthyridin-2-yl)-1-pyridin-2-yl-6-quinoxalin-2-yl-1,3-benzothiazol-7-yl]-1,3-benzoxazole
SMILESc1ccc(S2(c3nc4ccccc4[nH]3)C(c3cc4ccccc4s3)=Nc3c(-c4cc5ccccc5o4)c(-c4ccc5cccnc5n4)c(-c4cnc5ccccc5n4)c(-c4nc5ccccc5o4)c32)nc1
InChIInChI=1S/C58H33N9O2S2/c1-8-22-43-34(14-1)30-45(68-43)51-49(41-27-26-33-16-13-29-60-55(33)63-41)50(42-32-61-36-17-3-4-18-37(36)62-42)52(56-64-40-21-7-9-23-44(40)69-56)54-53(51)67-57(47-31-35-15-2-10-24-46(35)70-47)71(54,48-25-11-12-28-59-48)58-65-38-19-5-6-20-39(38)66-58/h1-32H,(H,65,66)
InChIKeyXZZMEYHJRJMARX-UHFFFAOYSA-N
MW952.10 g/mol
LogP14.99
Rot. Bonds7

About 2-[1-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(1,8-naphthyridin-2-yl)-1-pyridin-2-yl-6-quinoxalin-2-yl-1,3-benzothiazol-7-yl]-1,3-benzoxazole

2-[1-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(1,8-naphthyridin-2-yl)-1-pyridin-2-yl-6-quinoxalin-2-yl-1,3-benzothiazol-7-yl]-1,3-benzoxazole (PubChem CID 141436872) has the molecular formula C58H33N9O2S2 and a molecular weight of 952.10 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(1,8-naphthyridin-2-yl)-1-pyridin-2-yl-6-quinoxalin-2-yl-1,3-benzothiazol-7-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(1,8-naphthyridin-2-yl)-1-pyridin-2-yl-6-quinoxalin-2-yl-1,3-benzothiazol-7-yl]-1,3-benzoxazole
PubChem CID141436872
Molecular FormulaC58H33N9O2S2
Molecular Weight952.10 g/mol
Exact Mass951.22
IUPAC Name2-[1-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(1,8-naphthyridin-2-yl)-1-pyridin-2-yl-6-quinoxalin-2-yl-1,3-benzothiazol-7-yl]-1,3-benzoxazole
SMILESc1ccc(S2(c3nc4ccccc4[nH]3)C(c3cc4ccccc4s3)=Nc3c(-c4cc5ccccc5o4)c(-c4ccc5cccnc5n4)c(-c4cnc5ccccc5n4)c(-c4nc5ccccc5o4)c32)nc1
InChIInChI=1S/C58H33N9O2S2/c1-8-22-43-34(14-1)30-45(68-43)51-49(41-27-26-33-16-13-29-60-55(33)63-41)50(42-32-61-36-17-3-4-18-37(36)62-42)52(56-64-40-21-7-9-23-44(40)69-56)54-53(51)67-57(47-31-35-15-2-10-24-46(35)70-47)71(54,48-25-11-12-28-59-48)58-65-38-19-5-6-20-39(38)66-58/h1-32H,(H,65,66)
InChIKeyXZZMEYHJRJMARX-UHFFFAOYSA-N
XLogP14.99
TPSA144.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.10
LogP ≤ 514.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[1-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(1,8-naphthyridin-2-yl)-1-pyridin-2-yl-6-quinoxalin-2-yl-1,3-benzothiazol-7-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
1-(1,1-Difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone
CID 158821818
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
1-(1,1-Difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 160688113
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;2-ethyl-6-propan-2-yl-1,2,3,4-tetrahydronaphthalene;N-methyl-7-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-amine;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-tetrahydrofuro[3,2-c]pyridine;3-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine;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 160863111
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-[2-[2-[2-[3-[2-[3-[2-[3-[2-[5-(9H-carbazol-1-yl)-6-dibenzofuran-1-yl-7-pyridin-2-yl-3H-benzimidazol-4-yl]-1-benzofuran-3-yl]-2H-isoindol-1-yl]quinazolin-4-yl]quinoxalin-2-yl]pyrimidin-4-yl]-1H-indazol-4-yl]furan-3-yl]thiophen-3-yl]-1H-pyrrol-3-yl]-1,3-oxazole
CID 91005795
2-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4-(2-benzylsulfanylphenyl)-3-(1H-indol-2-yl)-2H-1,3-benzothiazol-5-yl]-1,3-benzoxazole
CID 91045967
2-(2-benzylsulfanylphenyl)-4-(1H-imidazol-2-yl)-5-pyrazin-2-yl-6-pyridin-2-yl-7-pyrimidin-2-yl-1,3-benzoxazole
CID 91593466
4-([1]Benzothiolo[2,3-a]carbazol-12-yl)-2-[12-[2-(12-isoquinolin-5-yl-[1]benzothiolo[2,3-a]carbazol-9-yl)-1-methylbenzimidazol-4-yl]-[1]benzothiolo[2,3-a]carbazol-9-yl]-1,3-benzoxazole
CID 130369698

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(1,8-naphthyridin-2-yl)-1-pyridin-2-yl-6-quinoxalin-2-yl-1,3-benzothiazol-7-yl]-1,3-benzoxazole?
The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(1,8-naphthyridin-2-yl)-1-pyridin-2-yl-6-quinoxalin-2-yl-1,3-benzothiazol-7-yl]-1,3-benzoxazole (CID 141436872) is 2-[1-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(1,8-naphthyridin-2-yl)-1-pyridin-2-yl-6-quinoxalin-2-yl-1,3-benzothiazol-7-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(1,8-naphthyridin-2-yl)-1-pyridin-2-yl-6-quinoxalin-2-yl-1,3-benzothiazol-7-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(1,8-naphthyridin-2-yl)-1-pyridin-2-yl-6-quinoxalin-2-yl-1,3-benzothiazol-7-yl]-1,3-benzoxazole is c1ccc(S2(c3nc4ccccc4[nH]3)C(c3cc4ccccc4s3)=Nc3c(-c4cc5ccccc5o4)c(-c4ccc5cccnc5n4)c(-c4cnc5ccccc5n4)c(-c4nc5ccccc5o4)c32)nc1.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(1,8-naphthyridin-2-yl)-1-pyridin-2-yl-6-quinoxalin-2-yl-1,3-benzothiazol-7-yl]-1,3-benzoxazole?
The InChIKey is XZZMEYHJRJMARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H33N9O2S2/c1-8-22-43-34(14-1)30-45(68-43)51-49(41-27-26-33-16-13-29-60-55(33)63-41)50(42-32-61-36-17-3-4-18-37(36)62-42)52(56-64-40-21-7-9-23-44(40)69-56)54-53(51)67-57(47-31-35-15-2-10-24-46(35)70-47)71(54,48-25-11-12-28-59-48)58-65-38-19-5-6-20-39(38)66-58/h1-32H,(H,65,66).
What are the key properties of 2-[1-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(1,8-naphthyridin-2-yl)-1-pyridin-2-yl-6-quinoxalin-2-yl-1,3-benzothiazol-7-yl]-1,3-benzoxazole?
2-[1-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(1,8-naphthyridin-2-yl)-1-pyridin-2-yl-6-quinoxalin-2-yl-1,3-benzothiazol-7-yl]-1,3-benzoxazole has a molecular weight of 952.10 g/mol, XLogP of 14.99, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(1,8-naphthyridin-2-yl)-1-pyridin-2-yl-6-quinoxalin-2-yl-1,3-benzothiazol-7-yl]-1,3-benzoxazole is sourced from PubChem (CID 141436872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).