3-[3,5-bis[5-[3-(5-butyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazole

C45H36N12O6 — CID 59491909

IUPAC3-[3,5-bis[5-[3-(5-butyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazole
SMILESCCCCc1nc(-c2cccc(-c3nc(-c4cc(-c5noc(-c6cccc(-c7noc(C)n7)c6)n5)cc(-c5noc(-c6cccc(-c7noc(CCCC)n7)c6)n5)c4)no3)c2)no1
InChIInChI=1S/C45H36N12O6/c1-4-6-17-35-47-38(53-59-35)27-12-9-15-30(20-27)44-50-41(56-62-44)33-22-32(40-49-43(61-55-40)29-14-8-11-26(19-29)37-46-25(3)58-52-37)23-34(24-33)42-51-45(63-57-42)31-16-10-13-28(21-31)39-48-36(60-54-39)18-7-5-2/h8-16,19-24H,4-7,17-18H2,1-3H3
InChIKeyYLOYKPNOVRENMT-UHFFFAOYSA-N
MW840.86 g/mol
LogP9.98
Rot. Bonds15

About 3-[3,5-bis[5-[3-(5-butyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazole

3-[3,5-bis[5-[3-(5-butyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazole (PubChem CID 59491909) has the molecular formula C45H36N12O6 and a molecular weight of 840.86 g/mol. Its IUPAC name is 3-[3,5-bis[5-[3-(5-butyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3,5-bis[5-[3-(5-butyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazole
PubChem CID59491909
Molecular FormulaC45H36N12O6
Molecular Weight840.86 g/mol
Exact Mass840.29
IUPAC Name3-[3,5-bis[5-[3-(5-butyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazole
SMILESCCCCc1nc(-c2cccc(-c3nc(-c4cc(-c5noc(-c6cccc(-c7noc(C)n7)c6)n5)cc(-c5noc(-c6cccc(-c7noc(CCCC)n7)c6)n5)c4)no3)c2)no1
InChIInChI=1S/C45H36N12O6/c1-4-6-17-35-47-38(53-59-35)27-12-9-15-30(20-27)44-50-41(56-62-44)33-22-32(40-49-43(61-55-40)29-14-8-11-26(19-29)37-46-25(3)58-52-37)23-34(24-33)42-51-45(63-57-42)31-16-10-13-28(21-31)39-48-36(60-54-39)18-7-5-2/h8-16,19-24H,4-7,17-18H2,1-3H3
InChIKeyYLOYKPNOVRENMT-UHFFFAOYSA-N
XLogP9.98
TPSA233.52 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.86
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 3-[3,5-bis[5-[3-(5-butyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-[3-(5-butyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[3-[3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazole;methane
CID 158479499
3-[3-[5-[3,5-bis[3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-methyl-1,2,4-oxadiazole
CID 67475214
5-pentyl-3-phenyl-1,2,4-oxadiazole
CID 19658049
5-butyl-3-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]-1,2,4-oxadiazole
CID 133371723
4-[3-[3-[5-[3-[3-[3-[5-(4-prop-2-enoyloxybutyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]butyl prop-2-enoate
CID 59491853
3-(3-methoxyphenyl)-5-propyl-1,2,4-oxadiazole
CID 143434606
N-butyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 17101299
3-[3-(2,2-dimethylpropyl)phenyl]-5-methyl-1,2,4-oxadiazole
CID 58044592
2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethanamine
CID 170868647
4-[3-(5-butyl-1,2,4-oxadiazol-3-yl)phenoxy]-6-chloropyrimidin-2-amine
CID 47983084
N,N-dimethyl-3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propan-1-amine
CID 170866028
3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole
CID 19658114

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis[5-[3-(5-butyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[3,5-bis[5-[3-(5-butyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazole (CID 59491909) is 3-[3,5-bis[5-[3-(5-butyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3,5-bis[5-[3-(5-butyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[3,5-bis[5-[3-(5-butyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazole is CCCCc1nc(-c2cccc(-c3nc(-c4cc(-c5noc(-c6cccc(-c7noc(C)n7)c6)n5)cc(-c5noc(-c6cccc(-c7noc(CCCC)n7)c6)n5)c4)no3)c2)no1.
What is the InChIKey of 3-[3,5-bis[5-[3-(5-butyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazole?
The InChIKey is YLOYKPNOVRENMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N12O6/c1-4-6-17-35-47-38(53-59-35)27-12-9-15-30(20-27)44-50-41(56-62-44)33-22-32(40-49-43(61-55-40)29-14-8-11-26(19-29)37-46-25(3)58-52-37)23-34(24-33)42-51-45(63-57-42)31-16-10-13-28(21-31)39-48-36(60-54-39)18-7-5-2/h8-16,19-24H,4-7,17-18H2,1-3H3.
What are the key properties of 3-[3,5-bis[5-[3-(5-butyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazole?
3-[3,5-bis[5-[3-(5-butyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazole has a molecular weight of 840.86 g/mol, XLogP of 9.98, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis[5-[3-(5-butyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 59491909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).