5-[5-[3-[3-[3-[4-[7-[4-[3-[3-[3-(2,3-dihydro-1-benzofuran-2-yl)-1-benzofuran-2-yl]-2,3-dihydro-1H-isoindol-1-yl]-1H-indol-2-yl]-1H-indazol-3-yl]-1H-benzimidazol-2-yl]quinazolin-2-yl]isoquinolin-1-yl]quinolin-2-yl]-2H-1,4-benzodioxin-3-yl]-1,3-benzothiazol-2-yl]-4-(1,3-thiazol-2-yl)-1,2-oxazole

C93H57N13O5S2 — CID 91608341

IUPAC5-[5-[3-[3-[3-[4-[7-[4-[3-[3-[3-(2,3-dihydro-1-benzofuran-2-yl)-1-benzofuran-2-yl]-2,3-dihydro-1H-isoindol-1-yl]-1H-indol-2-yl]-1H-indazol-3-yl]-1H-benzimidazol-2-yl]quinazolin-2-yl]isoquinolin-1-yl]quinolin-2-yl]-2H-1,4-benzodioxin-3-yl]-1,3-benzothiazol-2-yl]-4-(1,3-thiazol-2-yl)-1,2-oxazole
SMILESc1ccc2c(c1)CC(c1c(C3NC(c4c(-c5cccc6[nH]nc(-c7cccc8nc(-c9nc(-c%10cc%11ccccc%11c(-c%11cc%12ccccc%12nc%11C%11(c%12ccc%13sc(-c%14oncc%14-c%14nccs%14)nc%13c%12)COc%12ccccc%12O%11)n%10)nc%10ccccc9%10)[nH]c78)c56)[nH]c5ccccc45)c4ccccc43)oc3ccccc13)O2
InChIInChI=1S/C93H57N13O5S2/c1-4-22-53-49(19-1)44-69(97-79(53)61-43-50-20-2-10-30-63(50)98-88(61)93(48-107-72-37-15-16-38-73(72)110-93)52-39-40-75-68(46-52)101-92(113-75)86-62(47-95-111-86)91-94-41-42-112-91)89-99-65-32-12-8-26-57(65)85(104-89)90-100-67-34-18-29-60(80(67)103-90)83-76-59(28-17-33-66(76)105-106-83)82-78(56-25-7-11-31-64(56)96-82)81-54-23-5-6-24-55(54)84(102-81)87-77(58-27-9-14-36-71(58)109-87)74-45-51-21-3-13-35-70(51)108-74/h1-44,46-47,74,81,84,96,102H,45,48H2,(H,100,103)(H,105,106)
InChIKeyXBMWYCINPCXLHG-UHFFFAOYSA-N
MW1500.70 g/mol
LogP21.60
Rot. Bonds12

About 5-[5-[3-[3-[3-[4-[7-[4-[3-[3-[3-(2,3-dihydro-1-benzofuran-2-yl)-1-benzofuran-2-yl]-2,3-dihydro-1H-isoindol-1-yl]-1H-indol-2-yl]-1H-indazol-3-yl]-1H-benzimidazol-2-yl]quinazolin-2-yl]isoquinolin-1-yl]quinolin-2-yl]-2H-1,4-benzodioxin-3-yl]-1,3-benzothiazol-2-yl]-4-(1,3-thiazol-2-yl)-1,2-oxazole

5-[5-[3-[3-[3-[4-[7-[4-[3-[3-[3-(2,3-dihydro-1-benzofuran-2-yl)-1-benzofuran-2-yl]-2,3-dihydro-1H-isoindol-1-yl]-1H-indol-2-yl]-1H-indazol-3-yl]-1H-benzimidazol-2-yl]quinazolin-2-yl]isoquinolin-1-yl]quinolin-2-yl]-2H-1,4-benzodioxin-3-yl]-1,3-benzothiazol-2-yl]-4-(1,3-thiazol-2-yl)-1,2-oxazole (PubChem CID 91608341) has the molecular formula C93H57N13O5S2 and a molecular weight of 1500.70 g/mol. Its IUPAC name is 5-[5-[3-[3-[3-[4-[7-[4-[3-[3-[3-(2,3-dihydro-1-benzofuran-2-yl)-1-benzofuran-2-yl]-2,3-dihydro-1H-isoindol-1-yl]-1H-indol-2-yl]-1H-indazol-3-yl]-1H-benzimidazol-2-yl]quinazolin-2-yl]isoquinolin-1-yl]quinolin-2-yl]-2H-1,4-benzodioxin-3-yl]-1,3-benzothiazol-2-yl]-4-(1,3-thiazol-2-yl)-1,2-oxazole.

Molecular Properties

Compound Name5-[5-[3-[3-[3-[4-[7-[4-[3-[3-[3-(2,3-dihydro-1-benzofuran-2-yl)-1-benzofuran-2-yl]-2,3-dihydro-1H-isoindol-1-yl]-1H-indol-2-yl]-1H-indazol-3-yl]-1H-benzimidazol-2-yl]quinazolin-2-yl]isoquinolin-1-yl]quinolin-2-yl]-2H-1,4-benzodioxin-3-yl]-1,3-benzothiazol-2-yl]-4-(1,3-thiazol-2-yl)-1,2-oxazole
PubChem CID91608341
Molecular FormulaC93H57N13O5S2
Molecular Weight1500.70 g/mol
Exact Mass1499.40
IUPAC Name5-[5-[3-[3-[3-[4-[7-[4-[3-[3-[3-(2,3-dihydro-1-benzofuran-2-yl)-1-benzofuran-2-yl]-2,3-dihydro-1H-isoindol-1-yl]-1H-indol-2-yl]-1H-indazol-3-yl]-1H-benzimidazol-2-yl]quinazolin-2-yl]isoquinolin-1-yl]quinolin-2-yl]-2H-1,4-benzodioxin-3-yl]-1,3-benzothiazol-2-yl]-4-(1,3-thiazol-2-yl)-1,2-oxazole
SMILESc1ccc2c(c1)CC(c1c(C3NC(c4c(-c5cccc6[nH]nc(-c7cccc8nc(-c9nc(-c%10cc%11ccccc%11c(-c%11cc%12ccccc%12nc%11C%11(c%12ccc%13sc(-c%14oncc%14-c%14nccs%14)nc%13c%12)COc%12ccccc%12O%11)n%10)nc%10ccccc9%10)[nH]c78)c56)[nH]c5ccccc45)c4ccccc43)oc3ccccc13)O2
InChIInChI=1S/C93H57N13O5S2/c1-4-22-53-49(19-1)44-69(97-79(53)61-43-50-20-2-10-30-63(50)98-88(61)93(48-107-72-37-15-16-38-73(72)110-93)52-39-40-75-68(46-52)101-92(113-75)86-62(47-95-111-86)91-94-41-42-112-91)89-99-65-32-12-8-26-57(65)85(104-89)90-100-67-34-18-29-60(80(67)103-90)83-76-59(28-17-33-66(76)105-106-83)82-78(56-25-7-11-31-64(56)96-82)81-54-23-5-6-24-55(54)84(102-81)87-77(58-27-9-14-36-71(58)109-87)74-45-51-21-3-13-35-70(51)108-74/h1-44,46-47,74,81,84,96,102H,45,48H2,(H,100,103)(H,105,106)
InChIKeyXBMWYCINPCXLHG-UHFFFAOYSA-N
XLogP21.60
TPSA229.38 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001500.70
LogP ≤ 521.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 5-[5-[3-[3-[3-[4-[7-[4-[3-[3-[3-(2,3-dihydro-1-benzofuran-2-yl)-1-benzofuran-2-yl]-2,3-dihydro-1H-isoindol-1-yl]-1H-indol-2-yl]-1H-indazol-3-yl]-1H-benzimidazol-2-yl]quinazolin-2-yl]isoquinolin-1-yl]quinolin-2-yl]-2H-1,4-benzodioxin-3-yl]-1,3-benzothiazol-2-yl]-4-(1,3-thiazol-2-yl)-1,2-oxazole with MolForge

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Related Compounds

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
3-[2-[6-(1-azabicyclo[2.2.2]octan-2-yl)-1-(1,3-benzodioxol-2-yl)-4-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-3-(1,2,3-benzoxadiazol-4-yl)-3a-(1,3-benzoxazol-2-yl)-7-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-5-quinolin-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrrolo[3,2-b]pyridin-2-yl]-7-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-3a-(2,1,3-benzoxadiazol-4-yl)-6,7-bis(2H-chromen-2-yl)-6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-indolizin-1-yl-7a-isoquinolin-1-yl-3-(4-oxochromen-2-yl)-5-quinoxalin-2-ylfuro[3,2-b]pyridin-2-yl]chromen-2-one
CID 141486231
4-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4,5-di(cinnolin-3-yl)-3-[6-(furan-2-yl)-4-(1,2-oxazol-3-yl)-1-pyrazin-2-yl-3-(1H-pyrazol-3-yl)-7-(1H-tetrazol-5-yl)-5-thiophen-2-yl-2-(1H-triazol-4-yl)indazol-3-yl]-1-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-3a-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-5-(1,2-thiazol-3-yl)-7a-(1,3-thiazol-2-yl)indazol-7-yl]oxadiazole
CID 154638029
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,2-benzoxazole;1,3-benzoxazole;furo[2,3-b]pyridine;1H-indazole;1H-indole;octadecakis(2-methylpropane);[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-c]pyridine;1H-pyrrolo[2,3-b]pyridine;quinazoline;quinoline;[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-c]pyridine;thieno[2,3-b]pyridine
CID 157175988
1H-benzimidazole;bis(2H-benzimidazole);1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;ethane;furan;1H-indole;naphthalene;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);2H-pyrrole;3H-pyrrole;quinoline;1,3,4-thiadiazole;1,3-thiazole;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole;2H-triazole
CID 157356887
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;1H-imidazole;bis(1H-indole);1,2-oxazole;1,3-oxazole;phthalazine;pyrazine;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine;2H-triazole
CID 157373676
benzene;1H-benzimidazole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopenta-1,3-diene;furan;4H-imidazole;1H-indazole;tris(2H-indene);1H-indole;naphthalene;1,2-oxazole;1,3-oxazole;7H-purine;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;bis(pyridine);pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;triazine;1,2,4-triazine;2H-triazole
CID 157431233
2-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;1-methyl-4,5-dihydroimidazole;2-methyl-1,5-dihydropyrazole;1-methyl-2,3-dihydropyrrole;2-methyl-1,4-dioxane;bis(4-methyl-1,3-dioxane);2-methylfuran;5-methyl-1H-imidazole;1-methylimidazolidine;3-methyl-2H-indazole;3-methylisoquinoline;4-methylmorpholine;2-methyl-1,3,4-oxadiazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;1-methylphthalazine;1-methylpiperazine;1-methylpiperidine;2-methylpyrazine;5-methyl-1H-pyrazole;1-methylpyrazolidine;3-methylpyridazine;2-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylquinazoline;2-methylquinoline;2-methylquinoxaline;2-methyl-1,3,4-thiadiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;2-methylthiophene;2-methyl-1,3,5-triazine;1-methyl-1,2,4-triazole
CID 157446176
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indene;3H-indole;isoquinoline;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,3-thiazole;thiophene
CID 157497418
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;1H-imidazole;1H-indazole;1H-indole;1,2-oxazole;1,3-oxazole;phthalazine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinazoline;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1,2,4-triazine;1,3,5-triazine;2H-triazole
CID 157538309
2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-1,2-benzothiazole;2-tert-butyl-1,3-benzoxazole;3-tert-butyl-1,2-benzoxazole;6-tert-butyl-5H-cyclopenta[c]pyridine;2-tert-butylfuro[3,2-c]pyridine;3-tert-butylfuro[3,4-c]pyridine;3-tert-butyl-2H-indazole;2-tert-butylpyrrolo[3,4-c]pyridine;2-tert-butylthieno[3,2-c]pyridine;3-tert-butylthieno[3,4-c]pyridine
CID 157574243
3H-benzo[e]benzimidazole;benzo[e][1,3]benzothiazole;benzo[e][1,3]benzoxazole;1-benzofuran;1-benzothiophene;bis(cyclopenta-1,3-diene);1,2-dihydroindol-3-one;1,2-dihydropyrrolo[2,3-b]pyridin-3-one;5H-[1,3]dioxolo[4,5-f]benzimidazole;furan;1H-indene;2H-indene;isoquinoline;naphthalene;1,2-oxazole;1,3-oxazole;pteridine;pyrazine;pyridazine;pyridine;pyrido[2,3-d]pyrimidine;pyrido[3,2-d]pyrimidine;pyrido[3,4-d]pyrimidine;pyrido[4,3-d]pyrimidine;pyrimidine;3H-pyrrole;7H-pyrrolo[3,4-d]pyrimidine;quinazoline;quinoline;quinoxaline;thiophene;2H-triazole;4H-triazole
CID 157599864

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[3-[3-[4-[7-[4-[3-[3-[3-(2,3-dihydro-1-benzofuran-2-yl)-1-benzofuran-2-yl]-2,3-dihydro-1H-isoindol-1-yl]-1H-indol-2-yl]-1H-indazol-3-yl]-1H-benzimidazol-2-yl]quinazolin-2-yl]isoquinolin-1-yl]quinolin-2-yl]-2H-1,4-benzodioxin-3-yl]-1,3-benzothiazol-2-yl]-4-(1,3-thiazol-2-yl)-1,2-oxazole?
The IUPAC name of 5-[5-[3-[3-[3-[4-[7-[4-[3-[3-[3-(2,3-dihydro-1-benzofuran-2-yl)-1-benzofuran-2-yl]-2,3-dihydro-1H-isoindol-1-yl]-1H-indol-2-yl]-1H-indazol-3-yl]-1H-benzimidazol-2-yl]quinazolin-2-yl]isoquinolin-1-yl]quinolin-2-yl]-2H-1,4-benzodioxin-3-yl]-1,3-benzothiazol-2-yl]-4-(1,3-thiazol-2-yl)-1,2-oxazole (CID 91608341) is 5-[5-[3-[3-[3-[4-[7-[4-[3-[3-[3-(2,3-dihydro-1-benzofuran-2-yl)-1-benzofuran-2-yl]-2,3-dihydro-1H-isoindol-1-yl]-1H-indol-2-yl]-1H-indazol-3-yl]-1H-benzimidazol-2-yl]quinazolin-2-yl]isoquinolin-1-yl]quinolin-2-yl]-2H-1,4-benzodioxin-3-yl]-1,3-benzothiazol-2-yl]-4-(1,3-thiazol-2-yl)-1,2-oxazole.
What is the SMILES notation for 5-[5-[3-[3-[3-[4-[7-[4-[3-[3-[3-(2,3-dihydro-1-benzofuran-2-yl)-1-benzofuran-2-yl]-2,3-dihydro-1H-isoindol-1-yl]-1H-indol-2-yl]-1H-indazol-3-yl]-1H-benzimidazol-2-yl]quinazolin-2-yl]isoquinolin-1-yl]quinolin-2-yl]-2H-1,4-benzodioxin-3-yl]-1,3-benzothiazol-2-yl]-4-(1,3-thiazol-2-yl)-1,2-oxazole?
The canonical SMILES for 5-[5-[3-[3-[3-[4-[7-[4-[3-[3-[3-(2,3-dihydro-1-benzofuran-2-yl)-1-benzofuran-2-yl]-2,3-dihydro-1H-isoindol-1-yl]-1H-indol-2-yl]-1H-indazol-3-yl]-1H-benzimidazol-2-yl]quinazolin-2-yl]isoquinolin-1-yl]quinolin-2-yl]-2H-1,4-benzodioxin-3-yl]-1,3-benzothiazol-2-yl]-4-(1,3-thiazol-2-yl)-1,2-oxazole is c1ccc2c(c1)CC(c1c(C3NC(c4c(-c5cccc6[nH]nc(-c7cccc8nc(-c9nc(-c%10cc%11ccccc%11c(-c%11cc%12ccccc%12nc%11C%11(c%12ccc%13sc(-c%14oncc%14-c%14nccs%14)nc%13c%12)COc%12ccccc%12O%11)n%10)nc%10ccccc9%10)[nH]c78)c56)[nH]c5ccccc45)c4ccccc43)oc3ccccc13)O2.
What is the InChIKey of 5-[5-[3-[3-[3-[4-[7-[4-[3-[3-[3-(2,3-dihydro-1-benzofuran-2-yl)-1-benzofuran-2-yl]-2,3-dihydro-1H-isoindol-1-yl]-1H-indol-2-yl]-1H-indazol-3-yl]-1H-benzimidazol-2-yl]quinazolin-2-yl]isoquinolin-1-yl]quinolin-2-yl]-2H-1,4-benzodioxin-3-yl]-1,3-benzothiazol-2-yl]-4-(1,3-thiazol-2-yl)-1,2-oxazole?
The InChIKey is XBMWYCINPCXLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H57N13O5S2/c1-4-22-53-49(19-1)44-69(97-79(53)61-43-50-20-2-10-30-63(50)98-88(61)93(48-107-72-37-15-16-38-73(72)110-93)52-39-40-75-68(46-52)101-92(113-75)86-62(47-95-111-86)91-94-41-42-112-91)89-99-65-32-12-8-26-57(65)85(104-89)90-100-67-34-18-29-60(80(67)103-90)83-76-59(28-17-33-66(76)105-106-83)82-78(56-25-7-11-31-64(56)96-82)81-54-23-5-6-24-55(54)84(102-81)87-77(58-27-9-14-36-71(58)109-87)74-45-51-21-3-13-35-70(51)108-74/h1-44,46-47,74,81,84,96,102H,45,48H2,(H,100,103)(H,105,106).
What are the key properties of 5-[5-[3-[3-[3-[4-[7-[4-[3-[3-[3-(2,3-dihydro-1-benzofuran-2-yl)-1-benzofuran-2-yl]-2,3-dihydro-1H-isoindol-1-yl]-1H-indol-2-yl]-1H-indazol-3-yl]-1H-benzimidazol-2-yl]quinazolin-2-yl]isoquinolin-1-yl]quinolin-2-yl]-2H-1,4-benzodioxin-3-yl]-1,3-benzothiazol-2-yl]-4-(1,3-thiazol-2-yl)-1,2-oxazole?
5-[5-[3-[3-[3-[4-[7-[4-[3-[3-[3-(2,3-dihydro-1-benzofuran-2-yl)-1-benzofuran-2-yl]-2,3-dihydro-1H-isoindol-1-yl]-1H-indol-2-yl]-1H-indazol-3-yl]-1H-benzimidazol-2-yl]quinazolin-2-yl]isoquinolin-1-yl]quinolin-2-yl]-2H-1,4-benzodioxin-3-yl]-1,3-benzothiazol-2-yl]-4-(1,3-thiazol-2-yl)-1,2-oxazole has a molecular weight of 1500.70 g/mol, XLogP of 21.60, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[3-[3-[4-[7-[4-[3-[3-[3-(2,3-dihydro-1-benzofuran-2-yl)-1-benzofuran-2-yl]-2,3-dihydro-1H-isoindol-1-yl]-1H-indol-2-yl]-1H-indazol-3-yl]-1H-benzimidazol-2-yl]quinazolin-2-yl]isoquinolin-1-yl]quinolin-2-yl]-2H-1,4-benzodioxin-3-yl]-1,3-benzothiazol-2-yl]-4-(1,3-thiazol-2-yl)-1,2-oxazole is sourced from PubChem (CID 91608341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).