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

C20H20N4O3 — CID 15990219

IUPAC2-(1,3-benzodioxol-5-yl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
SMILESc1ccc(N2CCN(Cc3nnc(-c4ccc5c(c4)OCO5)o3)CC2)cc1
InChIInChI=1S/C20H20N4O3/c1-2-4-16(5-3-1)24-10-8-23(9-11-24)13-19-21-22-20(27-19)15-6-7-17-18(12-15)26-14-25-17/h1-7,12H,8-11,13-14H2
InChIKeyXPUIUXJBHIEEEB-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.79
Rot. Bonds4

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

2-(1,3-benzodioxol-5-yl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole (PubChem CID 15990219) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
PubChem CID15990219
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
SMILESc1ccc(N2CCN(Cc3nnc(-c4ccc5c(c4)OCO5)o3)CC2)cc1
InChIInChI=1S/C20H20N4O3/c1-2-4-16(5-3-1)24-10-8-23(9-11-24)13-19-21-22-20(27-19)15-6-7-17-18(12-15)26-14-25-17/h1-7,12H,8-11,13-14H2
InChIKeyXPUIUXJBHIEEEB-UHFFFAOYSA-N
XLogP2.79
TPSA63.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
2-((5-(3,4-Dimethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2155755
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
Ethyl 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]propanoyl]piperidine-2-carboxylate
CID 24793120
4-[2-[5-(3,4-Dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethoxy)phenyl]morpholine
CID 155555306

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole (CID 15990219) is 2-(1,3-benzodioxol-5-yl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole is c1ccc(N2CCN(Cc3nnc(-c4ccc5c(c4)OCO5)o3)CC2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is XPUIUXJBHIEEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-2-4-16(5-3-1)24-10-8-23(9-11-24)13-19-21-22-20(27-19)15-6-7-17-18(12-15)26-14-25-17/h1-7,12H,8-11,13-14H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-yl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 364.41 g/mol, XLogP of 2.79, 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-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 15990219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).