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

C22H24N4O3 — CID 15990113

IUPAC2-(1,3-benzodioxol-5-yl)-5-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
SMILESCc1ccc(N2CCN(Cc3nnc(-c4ccc5c(c4)OCO5)o3)CC2)c(C)c1
InChIInChI=1S/C22H24N4O3/c1-15-3-5-18(16(2)11-15)26-9-7-25(8-10-26)13-21-23-24-22(29-21)17-4-6-19-20(12-17)28-14-27-19/h3-6,11-12H,7-10,13-14H2,1-2H3
InChIKeySAVWSLSHJUQVPU-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.40
Rot. Bonds4

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

2-(1,3-benzodioxol-5-yl)-5-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 15990113) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID15990113
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
SMILESCc1ccc(N2CCN(Cc3nnc(-c4ccc5c(c4)OCO5)o3)CC2)c(C)c1
InChIInChI=1S/C22H24N4O3/c1-15-3-5-18(16(2)11-15)26-9-7-25(8-10-26)13-21-23-24-22(29-21)17-4-6-19-20(12-17)28-14-27-19/h3-6,11-12H,7-10,13-14H2,1-2H3
InChIKeySAVWSLSHJUQVPU-UHFFFAOYSA-N
XLogP3.40
TPSA63.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole (CID 15990113) is 2-(1,3-benzodioxol-5-yl)-5-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole is Cc1ccc(N2CCN(Cc3nnc(-c4ccc5c(c4)OCO5)o3)CC2)c(C)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is SAVWSLSHJUQVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-15-3-5-18(16(2)11-15)26-9-7-25(8-10-26)13-21-23-24-22(29-21)17-4-6-19-20(12-17)28-14-27-19/h3-6,11-12H,7-10,13-14H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-yl)-5-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 392.46 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 15990113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).