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

C21H22N4O4 — CID 15990270

IUPAC2-(1,3-benzodioxol-5-yl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
SMILESCOc1ccc(N2CCN(Cc3nnc(-c4ccc5c(c4)OCO5)o3)CC2)cc1
InChIInChI=1S/C21H22N4O4/c1-26-17-5-3-16(4-6-17)25-10-8-24(9-11-25)13-20-22-23-21(29-20)15-2-7-18-19(12-15)28-14-27-18/h2-7,12H,8-11,13-14H2,1H3
InChIKeyNSKJLHCWWSGIDZ-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.80
Rot. Bonds5

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

2-(1,3-benzodioxol-5-yl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 15990270) 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-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID15990270
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
SMILESCOc1ccc(N2CCN(Cc3nnc(-c4ccc5c(c4)OCO5)o3)CC2)cc1
InChIInChI=1S/C21H22N4O4/c1-26-17-5-3-16(4-6-17)25-10-8-24(9-11-25)13-20-22-23-21(29-20)15-2-7-18-19(12-15)28-14-27-18/h2-7,12H,8-11,13-14H2,1H3
InChIKeyNSKJLHCWWSGIDZ-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

Computed Properties (RDKit)

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

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Related Compounds

({2-[5-(3,4-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetyl}-phenyl-amino)-acetic acid ethyl ester
CID 653792
1-(4-Methoxyphenyl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazine
CID 2147287
2-((5-(3,4-Dimethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2155755
2-(1,3-Benzodioxol-5-YL)-5-[(4-phenylpiperazino)methyl]-1,3,4-oxadiazole
CID 15990219
1-{3-[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]propanoyl}-3-propoxypiperidine
CID 24817470
4-[4-[5-(3,4,5-Trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]morpholine
CID 646780
1-{[5-(2H-1,3-Benzodioxol-5-YL)-1,3,4-oxadiazol-2-YL]methyl}-4-(3-methoxyphenyl)piperazine
CID 15990140
1-{[5-(2H-1,3-Benzodioxol-5-YL)-1,3,4-oxadiazol-2-YL]methyl}-4-(2,4-dimethylphenyl)piperazine
CID 15990113
2-(1,3-Benzodioxol-5-yl)-5-{[4-(4-chlorophenyl)piperazino]methyl}-1,3,4-oxadiazole
CID 15990142
1-{[5-(2H-1,3-Benzodioxol-5-YL)-1,3,4-oxadiazol-2-YL]methyl}-4-(2-fluorophenyl)piperazine
CID 15990144
1-{[5-(2H-1,3-Benzodioxol-5-YL)-1,3,4-oxadiazol-2-YL]methyl}-4-(5-chloro-2-methylphenyl)piperazine
CID 15990217
1-{[5-(2H-1,3-Benzodioxol-5-YL)-1,3,4-oxadiazol-2-YL]methyl}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 15990220

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole (CID 15990270) is 2-(1,3-benzodioxol-5-yl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole is COc1ccc(N2CCN(Cc3nnc(-c4ccc5c(c4)OCO5)o3)CC2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is NSKJLHCWWSGIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-26-17-5-3-16(4-6-17)25-10-8-24(9-11-25)13-20-22-23-21(29-20)15-2-7-18-19(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-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-yl)-5-[[4-(4-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-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 15990270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).