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

C14H20N4O+2 — CID 8896457

IUPAC5-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole
SMILESC[NH+]1CC[NH+](Cc2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C14H18N4O/c1-17-7-9-18(10-8-17)11-13-15-14(16-19-13)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3/p+2
InChIKeyUEXAGEMSPOKEGZ-UHFFFAOYSA-P
MW260.34 g/mol
LogP-1.35
Rot. Bonds3

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

5-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 8896457) has the molecular formula C14H20N4O+2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 5-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID8896457
Molecular FormulaC14H20N4O+2
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name5-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole
SMILESC[NH+]1CC[NH+](Cc2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C14H18N4O/c1-17-7-9-18(10-8-17)11-13-15-14(16-19-13)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3/p+2
InChIKeyUEXAGEMSPOKEGZ-UHFFFAOYSA-P
XLogP-1.35
TPSA47.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-oxadiazole
CID 9450127
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-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
3-(4-chlorophenyl)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazole
CID 6928940
3-(3-chlorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,4-oxadiazole
CID 9043524
5-benzyl-3-phenyl-1,2,4-oxadiazole
CID 752274
2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 7017713
3-(4-ethylphenyl)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-oxadiazole
CID 9035532
5-pentyl-3-phenyl-1,2,4-oxadiazole
CID 19658049
N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-amine
CID 66188094
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
CID 8546312

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole (CID 8896457) is 5-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole is C[NH+]1CC[NH+](Cc2nc(-c3ccccc3)no2)CC1.
What is the InChIKey of 5-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is UEXAGEMSPOKEGZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H18N4O/c1-17-7-9-18(10-8-17)11-13-15-14(16-19-13)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3/p+2.
What are the key properties of 5-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole?
5-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 260.34 g/mol, XLogP of -1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 8896457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).