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

C20H19N3O4S — CID 50925860

IUPAC[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC(c2nc(-c3ccc4c(c3)OCO4)no2)CC1
InChIInChI=1S/C20H19N3O4S/c1-12-6-9-28-17(12)20(24)23-7-4-13(5-8-23)19-21-18(22-27-19)14-2-3-15-16(10-14)26-11-25-15/h2-3,6,9-10,13H,4-5,7-8,11H2,1H3
InChIKeyVOWSHHLQGSIQHO-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.86
Rot. Bonds3

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

[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 50925860) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is [4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID50925860
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC(c2nc(-c3ccc4c(c3)OCO4)no2)CC1
InChIInChI=1S/C20H19N3O4S/c1-12-6-9-28-17(12)20(24)23-7-4-13(5-8-23)19-21-18(22-27-19)14-2-3-15-16(10-14)26-11-25-15/h2-3,6,9-10,13H,4-5,7-8,11H2,1H3
InChIKeyVOWSHHLQGSIQHO-UHFFFAOYSA-N
XLogP3.86
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-methylthiophen-2-yl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 91946382
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 50925893
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 46096481
N-[4-[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]phenyl]acetamide
CID 50925853
[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]-(2-methoxyphenyl)methanone
CID 50925914
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
[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 53042892
3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 91946410
1,3-benzodioxol-5-yl-[(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 7396220
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 91946497

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]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone (CID 50925860) is [4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=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]-(3-methylthiophen-2-yl)methanone?
The InChIKey is VOWSHHLQGSIQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12-6-9-28-17(12)20(24)23-7-4-13(5-8-23)19-21-18(22-27-19)14-2-3-15-16(10-14)26-11-25-15/h2-3,6,9-10,13H,4-5,7-8,11H2,1H3.
What are the key properties of [4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 397.46 g/mol, XLogP of 3.86, 3 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]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 50925860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).