3-(1,3-benzodioxol-5-yl)-5-[[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole

C21H22N4O4 — CID 42241704

IUPAC3-(1,3-benzodioxol-5-yl)-5-[[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESc1cncc(CO[C@@H]2CCCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)C2)c1
InChIInChI=1S/C21H22N4O4/c1-3-15(10-22-7-1)13-26-17-4-2-8-25(11-17)12-20-23-21(24-29-20)16-5-6-18-19(9-16)28-14-27-18/h1,3,5-7,9-10,17H,2,4,8,11-14H2/t17-/m1/s1
InChIKeyZTKSFUZJNOPILJ-QGZVFWFLSA-N
MW394.43 g/mol
LogP3.04
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-5-[[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole

3-(1,3-benzodioxol-5-yl)-5-[[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 42241704) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-[[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID42241704
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-[[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESc1cncc(CO[C@@H]2CCCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)C2)c1
InChIInChI=1S/C21H22N4O4/c1-3-15(10-22-7-1)13-26-17-4-2-8-25(11-17)12-20-23-21(24-29-20)16-5-6-18-19(9-16)28-14-27-18/h1,3,5-7,9-10,17H,2,4,8,11-14H2/t17-/m1/s1
InChIKeyZTKSFUZJNOPILJ-QGZVFWFLSA-N
XLogP3.04
TPSA82.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-chlorophenyl)-5-[[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42100655
3-pyridin-3-yl-5-[[1-(thiophen-3-ylmethyl)piperidin-3-yl]oxymethyl]-1,2,4-oxadiazole
CID 71687054
3-[1-(4-methylphenyl)cyclopentyl]-5-[[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42517827
[(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone
CID 26316620
2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-4-[[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,3-oxazole
CID 45213463
5-[[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-2,1,3-benzoxadiazole
CID 56907304
3-[[1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]oxymethyl]pyridine
CID 77093463
2-[4-[[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]phenyl]pyridine
CID 56909379
3-[[(3S)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]oxymethyl]pyridine
CID 95722499
3-(1,3-benzodioxol-5-yl)-5-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole
CID 127279165
5-methyl-3-[[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1H-indole
CID 56711543
2-(furan-2-yl)-5-[[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]pyrimidine
CID 95725231

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole (CID 42241704) is 3-(1,3-benzodioxol-5-yl)-5-[[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-[[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole is c1cncc(CO[C@@H]2CCCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)C2)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-[[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is ZTKSFUZJNOPILJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-3-15(10-22-7-1)13-26-17-4-2-8-25(11-17)12-20-23-21(24-29-20)16-5-6-18-19(9-16)28-14-27-18/h1,3,5-7,9-10,17H,2,4,8,11-14H2/t17-/m1/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-[[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
3-(1,3-benzodioxol-5-yl)-5-[[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 394.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-[[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 42241704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).