5-[(3,4-diethoxyphenyl)methyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole

C21H22N4O3 — CID 53030841

IUPAC5-[(3,4-diethoxyphenyl)methyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole
SMILESCCOc1ccc(Cc2nc(-c3ccc4c(c3)ncn4C)no2)cc1OCC
InChIInChI=1S/C21H22N4O3/c1-4-26-18-9-6-14(10-19(18)27-5-2)11-20-23-21(24-28-20)15-7-8-17-16(12-15)22-13-25(17)3/h6-10,12-13H,4-5,11H2,1-3H3
InChIKeyFMZLHHKLPMVQIM-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.01
Rot. Bonds7

About 5-[(3,4-diethoxyphenyl)methyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole

5-[(3,4-diethoxyphenyl)methyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole (PubChem CID 53030841) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-[(3,4-diethoxyphenyl)methyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3,4-diethoxyphenyl)methyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole
PubChem CID53030841
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name5-[(3,4-diethoxyphenyl)methyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole
SMILESCCOc1ccc(Cc2nc(-c3ccc4c(c3)ncn4C)no2)cc1OCC
InChIInChI=1S/C21H22N4O3/c1-4-26-18-9-6-14(10-19(18)27-5-2)11-20-23-21(24-28-20)15-7-8-17-16(12-15)22-13-25(17)3/h6-10,12-13H,4-5,11H2,1-3H3
InChIKeyFMZLHHKLPMVQIM-UHFFFAOYSA-N
XLogP4.01
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,3-dimethylquinoxalin-2-one
CID 53065145
[3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117330229
5-(2-ethoxyphenyl)-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole
CID 53030827
5-[(4-fluorophenyl)methyl]-3-(1-propylbenzimidazol-5-yl)-1,2,4-oxadiazole
CID 53030926
2-(4-chlorophenyl)-N-[[3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 22586334
3-(1-methylbenzimidazol-5-yl)-5-phenyl-1,2,4-oxadiazole
CID 122231731
5-[4-(benzylsulfonylmethyl)phenyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole
CID 53030804
5-[(3,4-dimethoxyphenyl)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
CID 4613970
5-(2-ethoxyphenyl)-3-(1-ethylbenzimidazol-5-yl)-1,2,4-oxadiazole
CID 53030882
(1S)-4-[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-amine
CID 157162663
5-[(3,4-dimethoxyphenyl)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 1105282
5-(4-ethoxyphenyl)-3-(1-propylbenzimidazol-5-yl)-1,2,4-oxadiazole
CID 53030936

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-diethoxyphenyl)methyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(3,4-diethoxyphenyl)methyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole (CID 53030841) is 5-[(3,4-diethoxyphenyl)methyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3,4-diethoxyphenyl)methyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3,4-diethoxyphenyl)methyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole is CCOc1ccc(Cc2nc(-c3ccc4c(c3)ncn4C)no2)cc1OCC.
What is the InChIKey of 5-[(3,4-diethoxyphenyl)methyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is FMZLHHKLPMVQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-4-26-18-9-6-14(10-19(18)27-5-2)11-20-23-21(24-28-20)15-7-8-17-16(12-15)22-13-25(17)3/h6-10,12-13H,4-5,11H2,1-3H3.
What are the key properties of 5-[(3,4-diethoxyphenyl)methyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole?
5-[(3,4-diethoxyphenyl)methyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 378.43 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-diethoxyphenyl)methyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 53030841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).