[(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone

C22H21N3O4 — CID 26316620

IUPAC[(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1CCCN(Cc2nc(-c3ccc4c(c3)OCO4)no2)C1
InChIInChI=1S/C22H21N3O4/c26-21(15-5-2-1-3-6-15)17-7-4-10-25(12-17)13-20-23-22(24-29-20)16-8-9-18-19(11-16)28-14-27-18/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2/t17-/m1/s1
InChIKeyFFHRZRNJVLACLG-QGZVFWFLSA-N
MW391.43 g/mol
LogP3.56
Rot. Bonds5

About [(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone

[(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone (PubChem CID 26316620) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is [(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone
PubChem CID26316620
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name[(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1CCCN(Cc2nc(-c3ccc4c(c3)OCO4)no2)C1
InChIInChI=1S/C22H21N3O4/c26-21(15-5-2-1-3-6-15)17-7-4-10-25(12-17)13-20-23-22(24-29-20)16-8-9-18-19(11-16)28-14-27-18/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2/t17-/m1/s1
InChIKeyFFHRZRNJVLACLG-QGZVFWFLSA-N
XLogP3.56
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934219
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methanone
CID 43933328
(3-methylpiperidin-1-yl)-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 43929304
N-phenyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43929041
(4-chloro-2-methylphenyl)-[(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 25395976
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930423
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929866
3-(1,3-benzodioxol-5-yl)-5-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole
CID 127279165
(3S)-N-(cyclopropylmethyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 94028331
(3R)-N-(cyclopropylmethyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 94028332
[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 43929878
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-phenylpiperidine-3-carboxamide
CID 43933224

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone?
The IUPAC name of [(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone (CID 26316620) is [(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone?
The canonical SMILES for [(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone is O=C(c1ccccc1)[C@@H]1CCCN(Cc2nc(-c3ccc4c(c3)OCO4)no2)C1.
What is the InChIKey of [(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone?
The InChIKey is FFHRZRNJVLACLG-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-21(15-5-2-1-3-6-15)17-7-4-10-25(12-17)13-20-23-22(24-29-20)16-8-9-18-19(11-16)28-14-27-18/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2/t17-/m1/s1.
What are the key properties of [(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone?
[(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone has a molecular weight of 391.43 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone is sourced from PubChem (CID 26316620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).