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

C20H20Cl2N4O2 — CID 2214373

IUPAC3-(2,4-dichlorophenyl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(N2CCN(Cc3nc(-c4ccc(Cl)cc4Cl)no3)CC2)cc1
InChIInChI=1S/C20H20Cl2N4O2/c1-27-16-5-3-15(4-6-16)26-10-8-25(9-11-26)13-19-23-20(24-28-19)17-7-2-14(21)12-18(17)22/h2-7,12H,8-11,13H2,1H3
InChIKeyZJZRYLBMXBZUGD-UHFFFAOYSA-N
MW419.31 g/mol
LogP4.37
Rot. Bonds5

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

3-(2,4-dichlorophenyl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 2214373) has the molecular formula C20H20Cl2N4O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID2214373
Molecular FormulaC20H20Cl2N4O2
Molecular Weight419.31 g/mol
Exact Mass418.10
IUPAC Name3-(2,4-dichlorophenyl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(N2CCN(Cc3nc(-c4ccc(Cl)cc4Cl)no3)CC2)cc1
InChIInChI=1S/C20H20Cl2N4O2/c1-27-16-5-3-15(4-6-16)26-10-8-25(9-11-26)13-19-23-20(24-28-19)17-7-2-14(21)12-18(17)22/h2-7,12H,8-11,13H2,1H3
InChIKeyZJZRYLBMXBZUGD-UHFFFAOYSA-N
XLogP4.37
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2,4-dichlorophenyl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 2214373) is 3-(2,4-dichlorophenyl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2,4-dichlorophenyl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is COc1ccc(N2CCN(Cc3nc(-c4ccc(Cl)cc4Cl)no3)CC2)cc1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is ZJZRYLBMXBZUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2/c1-27-16-5-3-15(4-6-16)26-10-8-25(9-11-26)13-19-23-20(24-28-19)17-7-2-14(21)12-18(17)22/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 3-(2,4-dichlorophenyl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-(2,4-dichlorophenyl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 419.31 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 2214373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).