3-(1,3-benzodioxol-5-yl)-5-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

C20H22N6O3 — CID 26334564

IUPAC3-(1,3-benzodioxol-5-yl)-5-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cnc(C)c(N2CCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)CC2)n1
InChIInChI=1S/C20H22N6O3/c1-13-10-21-14(2)20(22-13)26-7-5-25(6-8-26)11-18-23-19(24-29-18)15-3-4-16-17(9-15)28-12-27-16/h3-4,9-10H,5-8,11-12H2,1-2H3
InChIKeyRALJVTFCQDAIDU-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.19
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-5-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

3-(1,3-benzodioxol-5-yl)-5-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 26334564) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID26334564
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cnc(C)c(N2CCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)CC2)n1
InChIInChI=1S/C20H22N6O3/c1-13-10-21-14(2)20(22-13)26-7-5-25(6-8-26)11-18-23-19(24-29-18)15-3-4-16-17(9-15)28-12-27-16/h3-4,9-10H,5-8,11-12H2,1-2H3
InChIKeyRALJVTFCQDAIDU-UHFFFAOYSA-N
XLogP2.19
TPSA89.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole
CID 133471524
3-(3-methylphenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 2997220
2-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 91842389
3-(1,3-benzodioxol-5-yl)-5-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole
CID 127279165
5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 26044680
3-(1,3-benzodioxol-5-yl)-5-[[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 28734557
2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]phenol
CID 27156351
[(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone
CID 26316620
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyridine-3-carbonitrile
CID 171999088
5-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 53126714
2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 131960468
5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 86868254

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 26334564) is 3-(1,3-benzodioxol-5-yl)-5-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is Cc1cnc(C)c(N2CCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)CC2)n1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is RALJVTFCQDAIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-13-10-21-14(2)20(22-13)26-7-5-25(6-8-26)11-18-23-19(24-29-18)15-3-4-16-17(9-15)28-12-27-16/h3-4,9-10H,5-8,11-12H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-(1,3-benzodioxol-5-yl)-5-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 394.44 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 26334564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).