3-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

C22H26N4O4 — CID 1256127

IUPAC3-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CN3CCN(c4ccccc4OC)CC3)n2)cc1OC
InChIInChI=1S/C22H26N4O4/c1-27-18-7-5-4-6-17(18)26-12-10-25(11-13-26)15-21-23-22(24-30-21)16-8-9-19(28-2)20(14-16)29-3/h4-9,14H,10-13,15H2,1-3H3
InChIKeyYSSHCIBCCQNVCU-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.08
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

3-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 1256127) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID1256127
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name3-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CN3CCN(c4ccccc4OC)CC3)n2)cc1OC
InChIInChI=1S/C22H26N4O4/c1-27-18-7-5-4-6-17(18)26-12-10-25(11-13-26)15-21-23-22(24-30-21)16-8-9-19(28-2)20(14-16)29-3/h4-9,14H,10-13,15H2,1-3H3
InChIKeyYSSHCIBCCQNVCU-UHFFFAOYSA-N
XLogP3.08
TPSA73.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 1256127) is 3-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is COc1ccc(-c2noc(CN3CCN(c4ccccc4OC)CC3)n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is YSSHCIBCCQNVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-27-18-7-5-4-6-17(18)26-12-10-25(11-13-26)15-21-23-22(24-30-21)16-8-9-19(28-2)20(14-16)29-3/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 410.47 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 1256127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).