3-(1,3-benzodioxol-5-yl)-5-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole

C18H21N3O3 — CID 127279165

IUPAC3-(1,3-benzodioxol-5-yl)-5-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole
SMILESc1cc2c(cc1-c1noc(CN3CCCC3C3CCC3)n1)OCO2
InChIInChI=1S/C18H21N3O3/c1-3-12(4-1)14-5-2-8-21(14)10-17-19-18(20-24-17)13-6-7-15-16(9-13)23-11-22-15/h6-7,9,12,14H,1-5,8,10-11H2
InChIKeyYSQUATSSKZQRIM-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.23
Rot. Bonds4

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

3-(1,3-benzodioxol-5-yl)-5-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole (PubChem CID 127279165) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole
PubChem CID127279165
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole
SMILESc1cc2c(cc1-c1noc(CN3CCCC3C3CCC3)n1)OCO2
InChIInChI=1S/C18H21N3O3/c1-3-12(4-1)14-5-2-8-21(14)10-17-19-18(20-24-17)13-6-7-15-16(9-13)23-11-22-15/h6-7,9,12,14H,1-5,8,10-11H2
InChIKeyYSQUATSSKZQRIM-UHFFFAOYSA-N
XLogP3.23
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 95298703
[(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone
CID 26316620
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 41137505
3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-thione
CID 11925117
5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 51223862
3-(1,3-benzodioxol-5-yl)-5-(1,7-diazaspiro[4.4]nonan-1-ylmethyl)-1,2,4-oxadiazole
CID 136570104
3-(1,3-benzodioxol-5-yl)-5-[[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42241704
3-(1,3-benzodioxol-5-yl)-5-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,4-oxadiazole
CID 45192791
3-(1,3-benzodioxol-5-yl)-5-[[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 28734557
6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzodioxol-5-ol
CID 73142374
3-(1,3-benzodioxol-5-yl)-5-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 26334564
3-(4-methylphenyl)-5-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 86953360

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole (CID 127279165) is 3-(1,3-benzodioxol-5-yl)-5-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole is c1cc2c(cc1-c1noc(CN3CCCC3C3CCC3)n1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is YSQUATSSKZQRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-3-12(4-1)14-5-2-8-21(14)10-17-19-18(20-24-17)13-6-7-15-16(9-13)23-11-22-15/h6-7,9,12,14H,1-5,8,10-11H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole?
3-(1,3-benzodioxol-5-yl)-5-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 327.38 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 127279165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).