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

C22H21N3O4 — CID 42760369

IUPAC1,3-benzodioxol-5-yl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESCc1ccc(-c2noc(C3CCCCN3C(=O)c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C22H21N3O4/c1-14-5-7-15(8-6-14)20-23-21(29-24-20)17-4-2-3-11-25(17)22(26)16-9-10-18-19(12-16)28-13-27-18/h5-10,12,17H,2-4,11,13H2,1H3
InChIKeyHLOOCGLLEQFSLB-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.14
Rot. Bonds3

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

1,3-benzodioxol-5-yl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (PubChem CID 42760369) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
PubChem CID42760369
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name1,3-benzodioxol-5-yl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESCc1ccc(-c2noc(C3CCCCN3C(=O)c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C22H21N3O4/c1-14-5-7-15(8-6-14)20-23-21(29-24-20)17-4-2-3-11-25(17)22(26)16-9-10-18-19(12-16)28-13-27-18/h5-10,12,17H,2-4,11,13H2,1H3
InChIKeyHLOOCGLLEQFSLB-UHFFFAOYSA-N
XLogP4.14
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzodioxol-5-yl-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 42765142
1,3-benzodioxol-5-yl-[(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 7396220
cyclopropyl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3364840
[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 7271165
(3-chlorophenyl)-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 5040853
(4-ethylphenyl)-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 4302063
[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-naphthalen-2-ylmethanone
CID 4202280
[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 7405108
[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-naphthalen-2-ylmethanone
CID 4241669
(3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 125127342
(4-chlorophenyl)-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 4240880
(2-chloro-5-fluorophenyl)-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 91906352

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (CID 42760369) is 1,3-benzodioxol-5-yl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is Cc1ccc(-c2noc(C3CCCCN3C(=O)c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is HLOOCGLLEQFSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-14-5-7-15(8-6-14)20-23-21(29-24-20)17-4-2-3-11-25(17)22(26)16-9-10-18-19(12-16)28-13-27-18/h5-10,12,17H,2-4,11,13H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 391.43 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 42760369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).