3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole

C47H49N5O4 — CID 158125323

IUPAC3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole
SMILES[2H]c1ccc(-c2noc(-c3ccc(-c4ccccc4C)c(COC)c3)n2)cc1C.[2H]c1ccc(-c2noc(-c3ccc(N4CCCCC4C)c(COC)c3)n2)cc1C
InChIInChI=1S/C24H22N2O2.C23H27N3O2/c1-16-7-6-9-18(13-16)23-25-24(28-26-23)19-11-12-22(20(14-19)15-27-3)21-10-5-4-8-17(21)2;1-16-7-6-9-18(13-16)22-24-23(28-25-22)19-10-11-21(20(14-19)15-27-3)26-12-5-4-8-17(26)2/h4-14H,15H2,1-3H3;6-7,9-11,13-14,17H,4-5,8,12,15H2,1-3H3/i2*7D
InChIKeyFSCCNEMWILUTAT-ABFJYEJHSA-N
MW749.95 g/mol
LogP11.07
Rot. Bonds10

About 3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole

3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole (PubChem CID 158125323) has the molecular formula C47H49N5O4 and a molecular weight of 749.95 g/mol. Its IUPAC name is 3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole
PubChem CID158125323
Molecular FormulaC47H49N5O4
Molecular Weight749.95 g/mol
Exact Mass749.39
IUPAC Name3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole
SMILES[2H]c1ccc(-c2noc(-c3ccc(-c4ccccc4C)c(COC)c3)n2)cc1C.[2H]c1ccc(-c2noc(-c3ccc(N4CCCCC4C)c(COC)c3)n2)cc1C
InChIInChI=1S/C24H22N2O2.C23H27N3O2/c1-16-7-6-9-18(13-16)23-25-24(28-26-23)19-11-12-22(20(14-19)15-27-3)21-10-5-4-8-17(21)2;1-16-7-6-9-18(13-16)22-24-23(28-25-22)19-10-11-21(20(14-19)15-27-3)26-12-5-4-8-17(26)2/h4-14H,15H2,1-3H3;6-7,9-11,13-14,17H,4-5,8,12,15H2,1-3H3/i2*7D
InChIKeyFSCCNEMWILUTAT-ABFJYEJHSA-N
XLogP11.07
TPSA99.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.95
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole (CID 158125323) is 3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole is [2H]c1ccc(-c2noc(-c3ccc(-c4ccccc4C)c(COC)c3)n2)cc1C.[2H]c1ccc(-c2noc(-c3ccc(N4CCCCC4C)c(COC)c3)n2)cc1C.
What is the InChIKey of 3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole?
The InChIKey is FSCCNEMWILUTAT-ABFJYEJHSA-N. The full InChI is InChI=1S/C24H22N2O2.C23H27N3O2/c1-16-7-6-9-18(13-16)23-25-24(28-26-23)19-11-12-22(20(14-19)15-27-3)21-10-5-4-8-17(21)2;1-16-7-6-9-18(13-16)22-24-23(28-25-22)19-10-11-21(20(14-19)15-27-3)26-12-5-4-8-17(26)2/h4-14H,15H2,1-3H3;6-7,9-11,13-14,17H,4-5,8,12,15H2,1-3H3/i2*7D.
What are the key properties of 3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole?
3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole has a molecular weight of 749.95 g/mol, XLogP of 11.07, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 158125323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).