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

C21H25ClN4O+2 — CID 9043524

IUPAC3-(3-chlorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cccc(C[NH+]2CC[NH+](Cc3nc(-c4cccc(Cl)c4)no3)CC2)c1
InChIInChI=1S/C21H23ClN4O/c1-16-4-2-5-17(12-16)14-25-8-10-26(11-9-25)15-20-23-21(24-27-20)18-6-3-7-19(22)13-18/h2-7,12-13H,8-11,14-15H2,1H3/p+2
InChIKeyRZOONDCGYPUFMQ-UHFFFAOYSA-P
MW384.91 g/mol
LogP1.18
Rot. Bonds5

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

3-(3-chlorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 9043524) has the molecular formula C21H25ClN4O+2 and a molecular weight of 384.91 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID9043524
Molecular FormulaC21H25ClN4O+2
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name3-(3-chlorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cccc(C[NH+]2CC[NH+](Cc3nc(-c4cccc(Cl)c4)no3)CC2)c1
InChIInChI=1S/C21H23ClN4O/c1-16-4-2-5-17(12-16)14-25-8-10-26(11-9-25)15-20-23-21(24-27-20)18-6-3-7-19(22)13-18/h2-7,12-13H,8-11,14-15H2,1H3/p+2
InChIKeyRZOONDCGYPUFMQ-UHFFFAOYSA-P
XLogP1.18
TPSA47.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 9266357
5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 7227636
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111588142
5-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole
CID 8896457
3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 62387381
3-(3-chlorophenyl)-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 9137901
2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 9258221
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
3-[5-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]phenol
CID 62505666
6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 43152107
3-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-oxadiazole
CID 9450127
5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 9028953

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-chlorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,4-oxadiazole (CID 9043524) is 3-(3-chlorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-chlorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,4-oxadiazole is Cc1cccc(C[NH+]2CC[NH+](Cc3nc(-c4cccc(Cl)c4)no3)CC2)c1.
What is the InChIKey of 3-(3-chlorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is RZOONDCGYPUFMQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H23ClN4O/c1-16-4-2-5-17(12-16)14-25-8-10-26(11-9-25)15-20-23-21(24-27-20)18-6-3-7-19(22)13-18/h2-7,12-13H,8-11,14-15H2,1H3/p+2.
What are the key properties of 3-(3-chlorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,4-oxadiazole?
3-(3-chlorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 384.91 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 9043524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).