[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone

C22H21N3O5 — CID 50925914

IUPAC[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCC(c2nc(-c3ccc4c(c3)OCO4)no2)CC1
InChIInChI=1S/C22H21N3O5/c1-27-17-5-3-2-4-16(17)22(26)25-10-8-14(9-11-25)21-23-20(24-30-21)15-6-7-18-19(12-15)29-13-28-18/h2-7,12,14H,8-11,13H2,1H3
InChIKeyHMVSVUSEFKHFMP-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.49
Rot. Bonds4

About [4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone

[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 50925914) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is [4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
PubChem CID50925914
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCC(c2nc(-c3ccc4c(c3)OCO4)no2)CC1
InChIInChI=1S/C22H21N3O5/c1-27-17-5-3-2-4-16(17)22(26)25-10-8-14(9-11-25)21-23-20(24-30-21)15-6-7-18-19(12-15)29-13-28-18/h2-7,12,14H,8-11,13H2,1H3
InChIKeyHMVSVUSEFKHFMP-UHFFFAOYSA-N
XLogP3.49
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 46096481
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 50925907
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-fluorophenyl)methanone
CID 50925897
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 50925893
[(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 1456549
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 50925860
N-[4-[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]phenyl]acetamide
CID 50925853
(2-ethoxyphenyl)-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 53051395
1-[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 50925902
(2-methoxyphenyl)-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3226059
(2,6-dimethoxyphenyl)-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 4318183
(2-bromophenyl)-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3942200

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone (CID 50925914) is [4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)N1CCC(c2nc(-c3ccc4c(c3)OCO4)no2)CC1.
What is the InChIKey of [4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is HMVSVUSEFKHFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-27-17-5-3-2-4-16(17)22(26)25-10-8-14(9-11-25)21-23-20(24-30-21)15-6-7-18-19(12-15)29-13-28-18/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of [4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone?
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 407.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 50925914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).