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

C21H22N4O4 — CID 46248991

IUPAC2-(1,3-benzodioxol-5-yl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
SMILESCOc1ccccc1N1CCN(Cc2nnc(-c3ccc4c(c3)OCO4)o2)CC1
InChIInChI=1S/C21H22N4O4/c1-26-17-5-3-2-4-16(17)25-10-8-24(9-11-25)13-20-22-23-21(29-20)15-6-7-18-19(12-15)28-14-27-18/h2-7,12H,8-11,13-14H2,1H3
InChIKeyFHBLBSIXIQQZEO-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.80
Rot. Bonds5

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

2-(1,3-benzodioxol-5-yl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 46248991) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID46248991
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
SMILESCOc1ccccc1N1CCN(Cc2nnc(-c3ccc4c(c3)OCO4)o2)CC1
InChIInChI=1S/C21H22N4O4/c1-26-17-5-3-2-4-16(17)25-10-8-24(9-11-25)13-20-22-23-21(29-20)15-6-7-18-19(12-15)28-14-27-18/h2-7,12H,8-11,13-14H2,1H3
InChIKeyFHBLBSIXIQQZEO-UHFFFAOYSA-N
XLogP2.80
TPSA73.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole (CID 46248991) is 2-(1,3-benzodioxol-5-yl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole is COc1ccccc1N1CCN(Cc2nnc(-c3ccc4c(c3)OCO4)o2)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is FHBLBSIXIQQZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-26-17-5-3-2-4-16(17)25-10-8-24(9-11-25)13-20-22-23-21(29-20)15-6-7-18-19(12-15)28-14-27-18/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-yl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 394.43 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 46248991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).