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

C59H34N26O3S — CID 91033071

IUPAC5-[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
SMILESC1=C(c2ncccn2)C(c2cnn[nH]2)=C(c2nnn[nH]2)C(c2nnoc2-c2nnsc2-c2nnccc2-c2nccnc2-c2nc3c(-c4c(-c5[nH]c6ccccc6c5C5Oc6ccccc6O5)ccc5nn[nH]c45)cccc3[nH]2)N1c1n[nH]c2ccccc12
InChIInChI=1S/C59H34N26O3S/c1-3-12-33-27(9-1)42(59-86-38-15-5-6-16-39(38)87-59)45(66-33)30-17-18-36-48(73-80-70-36)40(30)29-11-7-14-35-44(29)68-57(67-35)49-46(60-23-24-61-49)31-19-22-64-72-47(31)54-51(75-84-89-54)53-50(74-83-88-53)52-43(56-76-81-82-77-56)41(37-25-65-79-71-37)32(55-62-20-8-21-63-55)26-85(52)58-28-10-2-4-13-34(28)69-78-58/h1-26,52,59,66H,(H,67,68)(H,69,78)(H,65,71,79)(H,70,73,80)(H,76,77,81,82)
InChIKeyANBDDYNHSLPNFK-UHFFFAOYSA-N
MW1187.17 g/mol
LogP9.11
Rot. Bonds12

About 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

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 (PubChem CID 91033071) has the molecular formula C59H34N26O3S and a molecular weight of 1187.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID91033071
Molecular FormulaC59H34N26O3S
Molecular Weight1187.17 g/mol
Exact Mass1186.30
IUPAC Name5-[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
SMILESC1=C(c2ncccn2)C(c2cnn[nH]2)=C(c2nnn[nH]2)C(c2nnoc2-c2nnsc2-c2nnccc2-c2nccnc2-c2nc3c(-c4c(-c5[nH]c6ccccc6c5C5Oc6ccccc6O5)ccc5nn[nH]c45)cccc3[nH]2)N1c1n[nH]c2ccccc12
InChIInChI=1S/C59H34N26O3S/c1-3-12-33-27(9-1)42(59-86-38-15-5-6-16-39(38)87-59)45(66-33)30-17-18-36-48(73-80-70-36)40(30)29-11-7-14-35-44(29)68-57(67-35)49-46(60-23-24-61-49)31-19-22-64-72-47(31)54-51(75-84-89-54)53-50(74-83-88-53)52-43(56-76-81-82-77-56)41(37-25-65-79-71-37)32(55-62-20-8-21-63-55)26-85(52)58-28-10-2-4-13-34(28)69-78-58/h1-26,52,59,66H,(H,67,68)(H,69,78)(H,65,71,79)(H,70,73,80)(H,76,77,81,82)
InChIKeyANBDDYNHSLPNFK-UHFFFAOYSA-N
XLogP9.11
TPSA374.49 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001187.17
LogP ≤ 59.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze 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 with MolForge

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=C(c2ncccn2)C(c2cnn[nH]2)=C(c2nnn[nH]2)C(c2nnoc2-c2nnsc2-c2nnccc2-c2nccnc2-c2nc3c(-c4c(-c5[nH]c6ccccc6c5C5Oc6ccccc6O5)ccc5nn[nH]c45)cccc3[nH]2)N1c1n[nH]c2ccccc12.
What is the InChIKey of 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?
The InChIKey is ANBDDYNHSLPNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34N26O3S/c1-3-12-33-27(9-1)42(59-86-38-15-5-6-16-39(38)87-59)45(66-33)30-17-18-36-48(73-80-70-36)40(30)29-11-7-14-35-44(29)68-57(67-35)49-46(60-23-24-61-49)31-19-22-64-72-47(31)54-51(75-84-89-54)53-50(74-83-88-53)52-43(56-76-81-82-77-56)41(37-25-65-79-71-37)32(55-62-20-8-21-63-55)26-85(52)58-28-10-2-4-13-34(28)69-78-58/h1-26,52,59,66H,(H,67,68)(H,69,78)(H,65,71,79)(H,70,73,80)(H,76,77,81,82).
What are the key properties of 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?
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 has a molecular weight of 1187.17 g/mol, XLogP of 9.11, 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-(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 is sourced from PubChem (CID 91033071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).