3-[(4-methylpiperazin-1-yl)methyl]-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazole

C18H22N6O2 — CID 72841088

IUPAC3-[(4-methylpiperazin-1-yl)methyl]-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazole
SMILESCN1CCN(Cc2noc(CCc3nc(-c4ccccc4)no3)n2)CC1
InChIInChI=1S/C18H22N6O2/c1-23-9-11-24(12-10-23)13-15-19-16(25-21-15)7-8-17-20-18(22-26-17)14-5-3-2-4-6-14/h2-6H,7-13H2,1H3
InChIKeyTYBXSRXLGSUKTG-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.65
Rot. Bonds6

About 3-[(4-methylpiperazin-1-yl)methyl]-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazole

3-[(4-methylpiperazin-1-yl)methyl]-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazole (PubChem CID 72841088) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)methyl]-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)methyl]-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazole
PubChem CID72841088
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name3-[(4-methylpiperazin-1-yl)methyl]-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazole
SMILESCN1CCN(Cc2noc(CCc3nc(-c4ccccc4)no3)n2)CC1
InChIInChI=1S/C18H22N6O2/c1-23-9-11-24(12-10-23)13-15-19-16(25-21-15)7-8-17-20-18(22-26-17)14-5-3-2-4-6-14/h2-6H,7-13H2,1H3
InChIKeyTYBXSRXLGSUKTG-UHFFFAOYSA-N
XLogP1.65
TPSA84.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(1-methylpiperidin-4-yl)methyl]-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazole
CID 72861115
5-[3-(4,7-diethyl-1,4,7-triazonan-1-yl)propyl]-3-phenyl-1,2,4-oxadiazole
CID 166258341
3-phenyl-5-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole
CID 154128947
3-[(4-methylpiperazin-1-yl)methyl]-5-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 72939419
5-[3-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazole
CID 55446107
5-phenyl-3-[[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 112803330
5-[(4-octylpiperazin-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole
CID 155566908
3-[2-[3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-1H-quinoxalin-2-one
CID 72915693
5-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 9047136
4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-ol
CID 80702356
[3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752611
3-phenyl-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,2,4-oxadiazole
CID 52544370

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazole (CID 72841088) is 3-[(4-methylpiperazin-1-yl)methyl]-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)methyl]-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)methyl]-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazole is CN1CCN(Cc2noc(CCc3nc(-c4ccccc4)no3)n2)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)methyl]-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazole?
The InChIKey is TYBXSRXLGSUKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-23-9-11-24(12-10-23)13-15-19-16(25-21-15)7-8-17-20-18(22-26-17)14-5-3-2-4-6-14/h2-6H,7-13H2,1H3.
What are the key properties of 3-[(4-methylpiperazin-1-yl)methyl]-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazole?
3-[(4-methylpiperazin-1-yl)methyl]-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazole has a molecular weight of 354.41 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)methyl]-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 72841088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).