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

C21H26N4O+2 — CID 9266357

IUPAC5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1cccc(C[NH+]2CC[NH+](Cc3nc(-c4ccccc4)no3)CC2)c1
InChIInChI=1S/C21H24N4O/c1-17-6-5-7-18(14-17)15-24-10-12-25(13-11-24)16-20-22-21(23-26-20)19-8-3-2-4-9-19/h2-9,14H,10-13,15-16H2,1H3/p+2
InChIKeyZYHANSATSZTKFW-UHFFFAOYSA-P
MW350.47 g/mol
LogP0.53
Rot. Bonds5

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

5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 9266357) has the molecular formula C21H26N4O+2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID9266357
Molecular FormulaC21H26N4O+2
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1cccc(C[NH+]2CC[NH+](Cc3nc(-c4ccccc4)no3)CC2)c1
InChIInChI=1S/C21H24N4O/c1-17-6-5-7-18(14-17)15-24-10-12-25(13-11-24)16-20-22-21(23-26-20)19-8-3-2-4-9-19/h2-9,14H,10-13,15-16H2,1H3/p+2
InChIKeyZYHANSATSZTKFW-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 5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(3-chlorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,4-oxadiazole
CID 9043524
5-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole
CID 8896457
3-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-oxadiazole
CID 9450127
5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 7227636
5-benzyl-3-phenyl-1,2,4-oxadiazole
CID 752274
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 9163498
3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 62387381
5-[2-(3-methylphenyl)propyl]-3-phenyl-1,2,4-oxadiazole
CID 102236251
5-[[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 56715166
5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 2214079
N-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-1,4-diium-1-yl]acetamide
CID 9131316
2-(3-methylphenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazole
CID 53153559

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole (CID 9266357) is 5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole is Cc1cccc(C[NH+]2CC[NH+](Cc3nc(-c4ccccc4)no3)CC2)c1.
What is the InChIKey of 5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is ZYHANSATSZTKFW-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H24N4O/c1-17-6-5-7-18(14-17)15-24-10-12-25(13-11-24)16-20-22-21(23-26-20)19-8-3-2-4-9-19/h2-9,14H,10-13,15-16H2,1H3/p+2.
What are the key properties of 5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3-phenyl-1,2,4-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 5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 9266357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).