5-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

C21H24N4O — CID 2960135

IUPAC5-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CN3CCN(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C21H24N4O/c1-17-7-9-19(10-8-17)21-22-20(26-23-21)16-25-13-11-24(12-14-25)15-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3
InChIKeyXMGVPWCHNGIRGA-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.36
Rot. Bonds5

About 5-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

5-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 2960135) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 5-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID2960135
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name5-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CN3CCN(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C21H24N4O/c1-17-7-9-19(10-8-17)21-22-20(26-23-21)16-25-13-11-24(12-14-25)15-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3
InChIKeyXMGVPWCHNGIRGA-UHFFFAOYSA-N
XLogP3.36
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 2960135) is 5-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(CN3CCN(Cc4ccccc4)CC3)n2)cc1.
What is the InChIKey of 5-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is XMGVPWCHNGIRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-17-7-9-19(10-8-17)21-22-20(26-23-21)16-25-13-11-24(12-14-25)15-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3.
What are the key properties of 5-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 348.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 2960135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).