5-[5-[4-[3-[4-[5-[3-[4-(1H-indazol-3-yl)-1,3-benzodioxol-2-yl]-1H-indol-2-yl]-1H-benzotriazol-4-yl]-1H-benzimidazol-2-yl]pyrazin-2-yl]pyridazin-3-yl]thiadiazol-4-yl]-4-[5-pyrimidin-2-yl-3-(1H-tetrazol-5-yl)-4-(1H-triazol-5-yl)-2-pyridinyl]oxadiazole

C59H32N26O3S — CID 91504587

IUPAC5-[5-[4-[3-[4-[5-[3-[4-(1H-indazol-3-yl)-1,3-benzodioxol-2-yl]-1H-indol-2-yl]-1H-benzotriazol-4-yl]-1H-benzimidazol-2-yl]pyrazin-2-yl]pyridazin-3-yl]thiadiazol-4-yl]-4-[5-pyrimidin-2-yl-3-(1H-tetrazol-5-yl)-4-(1H-triazol-5-yl)-2-pyridinyl]oxadiazole
SMILESc1cnc(-c2cnc(-c3nnoc3-c3nnsc3-c3nnccc3-c3nccnc3-c3nc4c(-c5c(-c6[nH]c7ccccc7c6C6Oc7cccc(-c8n[nH]c9ccccc89)c7O6)ccc6[nH]nnc56)cccc4[nH]3)c(-c3nnn[nH]3)c2-c2cnn[nH]2)nc1
InChIInChI=1S/C59H32N26O3S/c1-3-12-33-26(8-1)41(59-86-38-15-6-11-31(53(38)87-59)43-27-9-2-4-13-34(27)70-74-43)45(67-33)29-16-17-36-48(75-81-71-36)39(29)28-10-5-14-35-44(28)69-58(68-35)51-46(60-22-23-61-51)30-18-21-65-73-47(30)55-52(77-85-89-55)54-50(76-84-88-54)49-42(57-78-82-83-79-57)40(37-25-66-80-72-37)32(24-64-49)56-62-19-7-20-63-56/h1-25,59,67H,(H,68,69)(H,70,74)(H,66,72,80)(H,71,75,81)(H,78,79,82,83)
InChIKeyAORKJVUYWTZOOP-UHFFFAOYSA-N
MW1185.15 g/mol
LogP9.63
Rot. Bonds12

About 5-[5-[4-[3-[4-[5-[3-[4-(1H-indazol-3-yl)-1,3-benzodioxol-2-yl]-1H-indol-2-yl]-1H-benzotriazol-4-yl]-1H-benzimidazol-2-yl]pyrazin-2-yl]pyridazin-3-yl]thiadiazol-4-yl]-4-[5-pyrimidin-2-yl-3-(1H-tetrazol-5-yl)-4-(1H-triazol-5-yl)-2-pyridinyl]oxadiazole

5-[5-[4-[3-[4-[5-[3-[4-(1H-indazol-3-yl)-1,3-benzodioxol-2-yl]-1H-indol-2-yl]-1H-benzotriazol-4-yl]-1H-benzimidazol-2-yl]pyrazin-2-yl]pyridazin-3-yl]thiadiazol-4-yl]-4-[5-pyrimidin-2-yl-3-(1H-tetrazol-5-yl)-4-(1H-triazol-5-yl)-2-pyridinyl]oxadiazole (PubChem CID 91504587) has the molecular formula C59H32N26O3S and a molecular weight of 1185.15 g/mol. Its IUPAC name is 5-[5-[4-[3-[4-[5-[3-[4-(1H-indazol-3-yl)-1,3-benzodioxol-2-yl]-1H-indol-2-yl]-1H-benzotriazol-4-yl]-1H-benzimidazol-2-yl]pyrazin-2-yl]pyridazin-3-yl]thiadiazol-4-yl]-4-[5-pyrimidin-2-yl-3-(1H-tetrazol-5-yl)-4-(1H-triazol-5-yl)-2-pyridinyl]oxadiazole.

Molecular Properties

Compound Name5-[5-[4-[3-[4-[5-[3-[4-(1H-indazol-3-yl)-1,3-benzodioxol-2-yl]-1H-indol-2-yl]-1H-benzotriazol-4-yl]-1H-benzimidazol-2-yl]pyrazin-2-yl]pyridazin-3-yl]thiadiazol-4-yl]-4-[5-pyrimidin-2-yl-3-(1H-tetrazol-5-yl)-4-(1H-triazol-5-yl)-2-pyridinyl]oxadiazole
PubChem CID91504587
Molecular FormulaC59H32N26O3S
Molecular Weight1185.15 g/mol
Exact Mass1184.29
IUPAC Name5-[5-[4-[3-[4-[5-[3-[4-(1H-indazol-3-yl)-1,3-benzodioxol-2-yl]-1H-indol-2-yl]-1H-benzotriazol-4-yl]-1H-benzimidazol-2-yl]pyrazin-2-yl]pyridazin-3-yl]thiadiazol-4-yl]-4-[5-pyrimidin-2-yl-3-(1H-tetrazol-5-yl)-4-(1H-triazol-5-yl)-2-pyridinyl]oxadiazole
SMILESc1cnc(-c2cnc(-c3nnoc3-c3nnsc3-c3nnccc3-c3nccnc3-c3nc4c(-c5c(-c6[nH]c7ccccc7c6C6Oc7cccc(-c8n[nH]c9ccccc89)c7O6)ccc6[nH]nnc56)cccc4[nH]3)c(-c3nnn[nH]3)c2-c2cnn[nH]2)nc1
InChIInChI=1S/C59H32N26O3S/c1-3-12-33-26(8-1)41(59-86-38-15-6-11-31(53(38)87-59)43-27-9-2-4-13-34(27)70-74-43)45(67-33)29-16-17-36-48(75-81-71-36)39(29)28-10-5-14-35-44(28)69-58(68-35)51-46(60-22-23-61-51)30-18-21-65-73-47(30)55-52(77-85-89-55)54-50(76-84-88-54)49-42(57-78-82-83-79-57)40(37-25-66-80-72-37)32(24-64-49)56-62-19-7-20-63-56/h1-25,59,67H,(H,68,69)(H,70,74)(H,66,72,80)(H,71,75,81)(H,78,79,82,83)
InChIKeyAORKJVUYWTZOOP-UHFFFAOYSA-N
XLogP9.63
TPSA384.14 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001185.15
LogP ≤ 59.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze 5-[5-[4-[3-[4-[5-[3-[4-(1H-indazol-3-yl)-1,3-benzodioxol-2-yl]-1H-indol-2-yl]-1H-benzotriazol-4-yl]-1H-benzimidazol-2-yl]pyrazin-2-yl]pyridazin-3-yl]thiadiazol-4-yl]-4-[5-pyrimidin-2-yl-3-(1H-tetrazol-5-yl)-4-(1H-triazol-5-yl)-2-pyridinyl]oxadiazole with MolForge

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Related Compounds

5-[5-[4-[3-[4-[5-[3-(1,3-benzodioxol-2-yl)-1H-indol-2-yl]-3H-benzotriazol-4-yl]-1H-benzimidazol-2-yl]pyrazin-2-yl]pyridazin-3-yl]thiadiazol-4-yl]-4-[1-(1H-indazol-3-yl)-5-pyrimidin-2-yl-3-(1H-tetrazol-5-yl)-4-(1H-triazol-5-yl)-2H-pyridin-2-yl]oxadiazole
CID 91033071
2-(1,3-benzodioxol-2-yl)-4-[3-(1-benzofuran-2-yl)-1-benzofuran-2-yl]-5-(2,3-dihydro-1H-isoindol-1-yl)-7-(1H-indazol-3-yl)-6-(1H-indol-2-yl)-1-(2-pyrazin-2-yl-2-pyridazin-3-ylpiperazin-1-yl)benzimidazole
CID 91416477
4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide
CID 157786345

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[3-[4-[5-[3-[4-(1H-indazol-3-yl)-1,3-benzodioxol-2-yl]-1H-indol-2-yl]-1H-benzotriazol-4-yl]-1H-benzimidazol-2-yl]pyrazin-2-yl]pyridazin-3-yl]thiadiazol-4-yl]-4-[5-pyrimidin-2-yl-3-(1H-tetrazol-5-yl)-4-(1H-triazol-5-yl)-2-pyridinyl]oxadiazole?
The IUPAC name of 5-[5-[4-[3-[4-[5-[3-[4-(1H-indazol-3-yl)-1,3-benzodioxol-2-yl]-1H-indol-2-yl]-1H-benzotriazol-4-yl]-1H-benzimidazol-2-yl]pyrazin-2-yl]pyridazin-3-yl]thiadiazol-4-yl]-4-[5-pyrimidin-2-yl-3-(1H-tetrazol-5-yl)-4-(1H-triazol-5-yl)-2-pyridinyl]oxadiazole (CID 91504587) is 5-[5-[4-[3-[4-[5-[3-[4-(1H-indazol-3-yl)-1,3-benzodioxol-2-yl]-1H-indol-2-yl]-1H-benzotriazol-4-yl]-1H-benzimidazol-2-yl]pyrazin-2-yl]pyridazin-3-yl]thiadiazol-4-yl]-4-[5-pyrimidin-2-yl-3-(1H-tetrazol-5-yl)-4-(1H-triazol-5-yl)-2-pyridinyl]oxadiazole.
What is the SMILES notation for 5-[5-[4-[3-[4-[5-[3-[4-(1H-indazol-3-yl)-1,3-benzodioxol-2-yl]-1H-indol-2-yl]-1H-benzotriazol-4-yl]-1H-benzimidazol-2-yl]pyrazin-2-yl]pyridazin-3-yl]thiadiazol-4-yl]-4-[5-pyrimidin-2-yl-3-(1H-tetrazol-5-yl)-4-(1H-triazol-5-yl)-2-pyridinyl]oxadiazole?
The canonical SMILES for 5-[5-[4-[3-[4-[5-[3-[4-(1H-indazol-3-yl)-1,3-benzodioxol-2-yl]-1H-indol-2-yl]-1H-benzotriazol-4-yl]-1H-benzimidazol-2-yl]pyrazin-2-yl]pyridazin-3-yl]thiadiazol-4-yl]-4-[5-pyrimidin-2-yl-3-(1H-tetrazol-5-yl)-4-(1H-triazol-5-yl)-2-pyridinyl]oxadiazole is c1cnc(-c2cnc(-c3nnoc3-c3nnsc3-c3nnccc3-c3nccnc3-c3nc4c(-c5c(-c6[nH]c7ccccc7c6C6Oc7cccc(-c8n[nH]c9ccccc89)c7O6)ccc6[nH]nnc56)cccc4[nH]3)c(-c3nnn[nH]3)c2-c2cnn[nH]2)nc1.
What is the InChIKey of 5-[5-[4-[3-[4-[5-[3-[4-(1H-indazol-3-yl)-1,3-benzodioxol-2-yl]-1H-indol-2-yl]-1H-benzotriazol-4-yl]-1H-benzimidazol-2-yl]pyrazin-2-yl]pyridazin-3-yl]thiadiazol-4-yl]-4-[5-pyrimidin-2-yl-3-(1H-tetrazol-5-yl)-4-(1H-triazol-5-yl)-2-pyridinyl]oxadiazole?
The InChIKey is AORKJVUYWTZOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H32N26O3S/c1-3-12-33-26(8-1)41(59-86-38-15-6-11-31(53(38)87-59)43-27-9-2-4-13-34(27)70-74-43)45(67-33)29-16-17-36-48(75-81-71-36)39(29)28-10-5-14-35-44(28)69-58(68-35)51-46(60-22-23-61-51)30-18-21-65-73-47(30)55-52(77-85-89-55)54-50(76-84-88-54)49-42(57-78-82-83-79-57)40(37-25-66-80-72-37)32(24-64-49)56-62-19-7-20-63-56/h1-25,59,67H,(H,68,69)(H,70,74)(H,66,72,80)(H,71,75,81)(H,78,79,82,83).
What are the key properties of 5-[5-[4-[3-[4-[5-[3-[4-(1H-indazol-3-yl)-1,3-benzodioxol-2-yl]-1H-indol-2-yl]-1H-benzotriazol-4-yl]-1H-benzimidazol-2-yl]pyrazin-2-yl]pyridazin-3-yl]thiadiazol-4-yl]-4-[5-pyrimidin-2-yl-3-(1H-tetrazol-5-yl)-4-(1H-triazol-5-yl)-2-pyridinyl]oxadiazole?
5-[5-[4-[3-[4-[5-[3-[4-(1H-indazol-3-yl)-1,3-benzodioxol-2-yl]-1H-indol-2-yl]-1H-benzotriazol-4-yl]-1H-benzimidazol-2-yl]pyrazin-2-yl]pyridazin-3-yl]thiadiazol-4-yl]-4-[5-pyrimidin-2-yl-3-(1H-tetrazol-5-yl)-4-(1H-triazol-5-yl)-2-pyridinyl]oxadiazole has a molecular weight of 1185.15 g/mol, XLogP of 9.63, 12 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-[3-[4-[5-[3-[4-(1H-indazol-3-yl)-1,3-benzodioxol-2-yl]-1H-indol-2-yl]-1H-benzotriazol-4-yl]-1H-benzimidazol-2-yl]pyrazin-2-yl]pyridazin-3-yl]thiadiazol-4-yl]-4-[5-pyrimidin-2-yl-3-(1H-tetrazol-5-yl)-4-(1H-triazol-5-yl)-2-pyridinyl]oxadiazole is sourced from PubChem (CID 91504587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).