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

C21H26N4O+2 — CID 7463592

IUPAC2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(C[NH+]3CC[NH+](Cc4ccccc4)CC3)o2)cc1
InChIInChI=1S/C21H24N4O/c1-17-7-9-19(10-8-17)21-23-22-20(26-21)16-25-13-11-24(12-14-25)15-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3/p+2
InChIKeyFZMNUIHWSHUNLS-UHFFFAOYSA-P
MW350.47 g/mol
LogP0.53
Rot. Bonds5

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

2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 7463592) has the molecular formula C21H26N4O+2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
PubChem CID7463592
Molecular FormulaC21H26N4O+2
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(C[NH+]3CC[NH+](Cc4ccccc4)CC3)o2)cc1
InChIInChI=1S/C21H24N4O/c1-17-7-9-19(10-8-17)21-23-22-20(26-21)16-25-13-11-24(12-14-25)15-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3/p+2
InChIKeyFZMNUIHWSHUNLS-UHFFFAOYSA-P
XLogP0.53
TPSA47.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 9258221
2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8721170
2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8582628
2-[(4-benzylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 7463593
N-methyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylmethanamine;hydrochloride
CID 171326059
ethyl 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 7273564
2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8006137
1-(4-methylphenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 18870633
2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8743178
2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole
CID 8541888
2-ethyl-5-phenyl-1,3,4-oxadiazole
CID 12520828
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 38827055

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 7463592) is 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(C[NH+]3CC[NH+](Cc4ccccc4)CC3)o2)cc1.
What is the InChIKey of 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is FZMNUIHWSHUNLS-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H24N4O/c1-17-7-9-19(10-8-17)21-23-22-20(26-21)16-25-13-11-24(12-14-25)15-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3/p+2.
What are the key properties of 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 350.47 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 7463592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).