3-[5-[1-(1-benzothiophen-2-yl)-1-(furan-2-yl)-5-(1,3-thiazol-2-yl)thiadiazol-4-yl]-3-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1,2-thiazol-3-yl)tetrazolidin-1-yl]-1,2,5-oxadiazole

C32H20N14O4S4 — CID 141439081

IUPAC3-[5-[1-(1-benzothiophen-2-yl)-1-(furan-2-yl)-5-(1,3-thiazol-2-yl)thiadiazol-4-yl]-3-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1,2-thiazol-3-yl)tetrazolidin-1-yl]-1,2,5-oxadiazole
SMILESc1coc(S2(c3cc4ccccc4s3)N=NC(C3(c4ccsn4)N(c4cnon4)N(c4ccn[nH]4)N(c4ccon4)N3c3ncco3)=C2c2nccs2)c1
InChIInChI=1S/C32H20N14O4S4/c1-2-5-21-20(4-1)18-27(53-21)54(26-6-3-13-47-26)28(30-33-12-17-51-30)29(38-42-54)32(22-9-16-52-41-22)43(25-19-36-50-40-25)45(23-7-10-35-37-23)46(24-8-14-49-39-24)44(32)31-34-11-15-48-31/h1-19H,(H,35,37)
InChIKeyOFVXTEGUBPLFQS-UHFFFAOYSA-N
MW792.87 g/mol
LogP8.10
Rot. Bonds9

About 3-[5-[1-(1-benzothiophen-2-yl)-1-(furan-2-yl)-5-(1,3-thiazol-2-yl)thiadiazol-4-yl]-3-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1,2-thiazol-3-yl)tetrazolidin-1-yl]-1,2,5-oxadiazole

3-[5-[1-(1-benzothiophen-2-yl)-1-(furan-2-yl)-5-(1,3-thiazol-2-yl)thiadiazol-4-yl]-3-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1,2-thiazol-3-yl)tetrazolidin-1-yl]-1,2,5-oxadiazole (PubChem CID 141439081) has the molecular formula C32H20N14O4S4 and a molecular weight of 792.87 g/mol. Its IUPAC name is 3-[5-[1-(1-benzothiophen-2-yl)-1-(furan-2-yl)-5-(1,3-thiazol-2-yl)thiadiazol-4-yl]-3-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1,2-thiazol-3-yl)tetrazolidin-1-yl]-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-[5-[1-(1-benzothiophen-2-yl)-1-(furan-2-yl)-5-(1,3-thiazol-2-yl)thiadiazol-4-yl]-3-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1,2-thiazol-3-yl)tetrazolidin-1-yl]-1,2,5-oxadiazole
PubChem CID141439081
Molecular FormulaC32H20N14O4S4
Molecular Weight792.87 g/mol
Exact Mass792.07
IUPAC Name3-[5-[1-(1-benzothiophen-2-yl)-1-(furan-2-yl)-5-(1,3-thiazol-2-yl)thiadiazol-4-yl]-3-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1,2-thiazol-3-yl)tetrazolidin-1-yl]-1,2,5-oxadiazole
SMILESc1coc(S2(c3cc4ccccc4s3)N=NC(C3(c4ccsn4)N(c4cnon4)N(c4ccn[nH]4)N(c4ccon4)N3c3ncco3)=C2c2nccs2)c1
InChIInChI=1S/C32H20N14O4S4/c1-2-5-21-20(4-1)18-27(53-21)54(26-6-3-13-47-26)28(30-33-12-17-51-30)29(38-42-54)32(22-9-16-52-41-22)43(25-19-36-50-40-25)45(23-7-10-35-37-23)46(24-8-14-49-39-24)44(32)31-34-11-15-48-31/h1-19H,(H,35,37)
InChIKeyOFVXTEGUBPLFQS-UHFFFAOYSA-N
XLogP8.10
TPSA196.26 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.87
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Analyze 3-[5-[1-(1-benzothiophen-2-yl)-1-(furan-2-yl)-5-(1,3-thiazol-2-yl)thiadiazol-4-yl]-3-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1,2-thiazol-3-yl)tetrazolidin-1-yl]-1,2,5-oxadiazole with MolForge

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Related Compounds

2-[2-[2-[3-[4-(1H-pyrazol-5-yl)-1,2-thiazol-5-yl]-1,2-oxazol-4-yl]-1,3-thiazol-4-yl]-1H-imidazol-5-yl]-4-(1H-pyrrol-2-yl)-1,3-oxazole
CID 136654843
2-tert-butylfuran;3-tert-butylfuran;1-tert-butylimidazole;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;1-tert-butylpyrrole;2-tert-butyl-1H-pyrrole;3-tert-butyl-1H-pyrrole;2-tert-butyl-1,3-thiazole;3-tert-butyl-1,2-thiazole;4-tert-butyl-1,2-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,2-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene;3-tert-butylthiophene;1-tert-butyl-1,2,4-triazole;5-tert-butyl-1H-1,2,4-triazole
CID 157077930
bis(4,5-dimethyloxadiazole);1,3-dimethylpyrrole;4,5-dimethyl-2H-triazole;ethane;methane;2-methylfuran;3-methylfuran;2-methyl-1H-imidazole;5-methyl-1H-imidazole;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;2-methyl-1H-pyrrole;2-methyl-1,3,4-thiadiazole;3-methyl-1,2,4-thiadiazole;4-methylthiadiazole;5-methylthiadiazole;5-methyl-1,2,4-thiadiazole;2-methyl-1,3-thiazole;3-methyl-1,2-thiazole;4-methyl-1,2-thiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene
CID 157089703
4-Tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;ethane;furan;1-methylimidazole;hexadecakis(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene
CID 157206232
ethane;2-methylfuran;2-methyl-1H-imidazole;5-methyl-1H-imidazole;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;1-methylpyrazole;5-methyl-1H-pyrazole;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;bis(5-methyl-1H-1,2,4-triazole)
CID 157215772
2-tert-butylfuran;5-tert-butyl-1H-imidazole;2-tert-butyl-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;3-tert-butyl-1-methylpyrazole;2-tert-butyl-1,3,4-oxadiazole;3-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,2-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene;3-tert-butylthiophene;4-tert-butyl-2H-triazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole
CID 157274474
bis(2,3-dimethylfuran);bis(2,4-dimethylfuran);2,5-dimethylfuran;3,4-dimethylfuran;2,5-dimethyl-1,3,4-oxadiazole;3,4-dimethyl-1,2,5-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,4-dimethyl-1,3-oxazole;2,5-dimethyl-1,3-oxazole;3,4-dimethyl-1,2-oxazole;bis(3,5-dimethyl-1,2-oxazole);4,5-dimethyl-1,2-oxazole;1,4-dimethylpyrazole;3,5-dimethyl-1H-pyrazole;bis(4,5-dimethyl-1H-pyrazole);bis(2,5-dimethyltetrazole);2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1,2,4-thiadiazole;2,4-dimethyl-1,3-thiazole;2,5-dimethyl-1,3-thiazole;3,4-dimethyl-1,2-thiazole;bis(3,5-dimethyl-1,2-thiazole);4,5-dimethyl-1,2-thiazole;bis(2,3-dimethylthiophene);bis(2,4-dimethylthiophene);2,5-dimethylthiophene;3,4-dimethylthiophene
CID 157335902
1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;thiadiazole;1,2,4-thiadiazole;1,3-thiazole;thiophene
CID 157343910
2H-benzotriazole;furan;1H-imidazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;oxatriazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;2H-tetrazole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;1,2-thiazole;1,3-thiazole;thiophene;triazine;1H-1,2,4-triazole;2H-triazole
CID 157350898
5-tert-butylcyclopenta-1,3-diene;2-tert-butylfuran;3-tert-butylfuran;1-tert-butylimidazole;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;2-tert-butyl-1,3,4-oxadiazole;3-tert-butyl-1,2,4-oxadiazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;bis(5-tert-butyl-1H-pyrazole);1-tert-butylpyrrole;2-tert-butyl-1H-pyrrole;3-tert-butyl-1H-pyrrole;2-tert-butyl-1,3,4-thiadiazole;3-tert-butyl-1,2,4-thiadiazole;5-tert-butyl-1,2,4-thiadiazole;2-tert-butyl-1,3-thiazole;3-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene;3-tert-butylthiophene;1-tert-butyl-1,2,4-triazole;4-tert-butyl-1,2,4-triazole;tris(5-tert-butyl-1H-1,2,4-triazole)
CID 157444652
2-tert-butylfuran;2-tert-butyl-1,3,4-oxadiazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;5-tert-butyl-1H-pyrazole;bis(5-tert-butyl-2H-tetrazole);2-tert-butyl-1,3,4-thiadiazole;3-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene;4-tert-butyl-2H-triazole;bis(5-tert-butyl-1H-1,2,4-triazole)
CID 157462384
2-methylfuran;2-methyl-1H-imidazole;5-methyl-1H-imidazole;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;5-methyl-1H-pyrazole;2-methyl-1H-pyrrole;2-methyl-1,3,4-thiadiazole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;bis(5-methyl-1H-1,2,4-triazole);toluene
CID 157556646

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(1-benzothiophen-2-yl)-1-(furan-2-yl)-5-(1,3-thiazol-2-yl)thiadiazol-4-yl]-3-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1,2-thiazol-3-yl)tetrazolidin-1-yl]-1,2,5-oxadiazole?
The IUPAC name of 3-[5-[1-(1-benzothiophen-2-yl)-1-(furan-2-yl)-5-(1,3-thiazol-2-yl)thiadiazol-4-yl]-3-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1,2-thiazol-3-yl)tetrazolidin-1-yl]-1,2,5-oxadiazole (CID 141439081) is 3-[5-[1-(1-benzothiophen-2-yl)-1-(furan-2-yl)-5-(1,3-thiazol-2-yl)thiadiazol-4-yl]-3-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1,2-thiazol-3-yl)tetrazolidin-1-yl]-1,2,5-oxadiazole.
What is the SMILES notation for 3-[5-[1-(1-benzothiophen-2-yl)-1-(furan-2-yl)-5-(1,3-thiazol-2-yl)thiadiazol-4-yl]-3-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1,2-thiazol-3-yl)tetrazolidin-1-yl]-1,2,5-oxadiazole?
The canonical SMILES for 3-[5-[1-(1-benzothiophen-2-yl)-1-(furan-2-yl)-5-(1,3-thiazol-2-yl)thiadiazol-4-yl]-3-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1,2-thiazol-3-yl)tetrazolidin-1-yl]-1,2,5-oxadiazole is c1coc(S2(c3cc4ccccc4s3)N=NC(C3(c4ccsn4)N(c4cnon4)N(c4ccn[nH]4)N(c4ccon4)N3c3ncco3)=C2c2nccs2)c1.
What is the InChIKey of 3-[5-[1-(1-benzothiophen-2-yl)-1-(furan-2-yl)-5-(1,3-thiazol-2-yl)thiadiazol-4-yl]-3-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1,2-thiazol-3-yl)tetrazolidin-1-yl]-1,2,5-oxadiazole?
The InChIKey is OFVXTEGUBPLFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N14O4S4/c1-2-5-21-20(4-1)18-27(53-21)54(26-6-3-13-47-26)28(30-33-12-17-51-30)29(38-42-54)32(22-9-16-52-41-22)43(25-19-36-50-40-25)45(23-7-10-35-37-23)46(24-8-14-49-39-24)44(32)31-34-11-15-48-31/h1-19H,(H,35,37).
What are the key properties of 3-[5-[1-(1-benzothiophen-2-yl)-1-(furan-2-yl)-5-(1,3-thiazol-2-yl)thiadiazol-4-yl]-3-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1,2-thiazol-3-yl)tetrazolidin-1-yl]-1,2,5-oxadiazole?
3-[5-[1-(1-benzothiophen-2-yl)-1-(furan-2-yl)-5-(1,3-thiazol-2-yl)thiadiazol-4-yl]-3-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1,2-thiazol-3-yl)tetrazolidin-1-yl]-1,2,5-oxadiazole has a molecular weight of 792.87 g/mol, XLogP of 8.10, 9 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(1-benzothiophen-2-yl)-1-(furan-2-yl)-5-(1,3-thiazol-2-yl)thiadiazol-4-yl]-3-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1,2-thiazol-3-yl)tetrazolidin-1-yl]-1,2,5-oxadiazole is sourced from PubChem (CID 141439081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).