3-(3-methoxy-4-methylphenyl)-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)-1,2,4-oxadiazole

C18H20N4O2 — CID 136543131

IUPAC3-(3-methoxy-4-methylphenyl)-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(Cn3cnc4c3CCCC4)n2)ccc1C
InChIInChI=1S/C18H20N4O2/c1-12-7-8-13(9-16(12)23-2)18-20-17(24-21-18)10-22-11-19-14-5-3-4-6-15(14)22/h7-9,11H,3-6,10H2,1-2H3
InChIKeyWLAQVWWTBZOILP-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.18
Rot. Bonds4

About 3-(3-methoxy-4-methylphenyl)-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)-1,2,4-oxadiazole

3-(3-methoxy-4-methylphenyl)-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)-1,2,4-oxadiazole (PubChem CID 136543131) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-(3-methoxy-4-methylphenyl)-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methoxy-4-methylphenyl)-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)-1,2,4-oxadiazole
PubChem CID136543131
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name3-(3-methoxy-4-methylphenyl)-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(Cn3cnc4c3CCCC4)n2)ccc1C
InChIInChI=1S/C18H20N4O2/c1-12-7-8-13(9-16(12)23-2)18-20-17(24-21-18)10-22-11-19-14-5-3-4-6-15(14)22/h7-9,11H,3-6,10H2,1-2H3
InChIKeyWLAQVWWTBZOILP-UHFFFAOYSA-N
XLogP3.18
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dimethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 2980841
1-[[3-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 75477384
3-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 97006376
6-(3,4-dimethylphenyl)-2-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 27375132
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one
CID 126769322
5-(3,4-dimethylphenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 17494379
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 78817284
5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 30986503
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 26518855
3-[(4-chlorophenyl)methyl]-6-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 27375738
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 171679924
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[(4-methylphenyl)methoxymethyl]-1,2,4-oxadiazole
CID 71496709

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-methylphenyl)-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methoxy-4-methylphenyl)-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)-1,2,4-oxadiazole (CID 136543131) is 3-(3-methoxy-4-methylphenyl)-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methoxy-4-methylphenyl)-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methoxy-4-methylphenyl)-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)-1,2,4-oxadiazole is COc1cc(-c2noc(Cn3cnc4c3CCCC4)n2)ccc1C.
What is the InChIKey of 3-(3-methoxy-4-methylphenyl)-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is WLAQVWWTBZOILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-12-7-8-13(9-16(12)23-2)18-20-17(24-21-18)10-22-11-19-14-5-3-4-6-15(14)22/h7-9,11H,3-6,10H2,1-2H3.
What are the key properties of 3-(3-methoxy-4-methylphenyl)-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)-1,2,4-oxadiazole?
3-(3-methoxy-4-methylphenyl)-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 324.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-methylphenyl)-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 136543131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).