3-(1,3-benzodioxol-5-yl)-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole

C18H17N3O5S2 — CID 92875106

IUPAC3-(1,3-benzodioxol-5-yl)-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1cccs1)N1CCC[C@@H](c2nc(-c3ccc4c(c3)OCO4)no2)C1
InChIInChI=1S/C18H17N3O5S2/c22-28(23,16-4-2-8-27-16)21-7-1-3-13(10-21)18-19-17(20-26-18)12-5-6-14-15(9-12)25-11-24-14/h2,4-6,8-9,13H,1,3,7,10-11H2/t13-/m1/s1
InChIKeyAZLVQNOUDHSCCV-CYBMUJFWSA-N
MW419.48 g/mol
LogP3.10
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole

3-(1,3-benzodioxol-5-yl)-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole (PubChem CID 92875106) has the molecular formula C18H17N3O5S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
PubChem CID92875106
Molecular FormulaC18H17N3O5S2
Molecular Weight419.48 g/mol
Exact Mass419.06
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1cccs1)N1CCC[C@@H](c2nc(-c3ccc4c(c3)OCO4)no2)C1
InChIInChI=1S/C18H17N3O5S2/c22-28(23,16-4-2-8-27-16)21-7-1-3-13(10-21)18-19-17(20-26-18)12-5-6-14-15(9-12)25-11-24-14/h2,4-6,8-9,13H,1,3,7,10-11H2/t13-/m1/s1
InChIKeyAZLVQNOUDHSCCV-CYBMUJFWSA-N
XLogP3.10
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-phenyl-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 92875105
3-(3,4-dimethoxyphenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 30848894
3-(3-methoxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole
CID 45498956
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 50925893
3-(3-methylphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 42585272
5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 3226245
3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 22424714
1,3-benzodioxol-5-yl-[(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 7396220
3-(1,3-benzodioxol-5-yl)-5-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 155954340
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 3225890
1-[3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 655180
1-[(3R)-3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 1457006

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole (CID 92875106) is 3-(1,3-benzodioxol-5-yl)-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole is O=S(=O)(c1cccs1)N1CCC[C@@H](c2nc(-c3ccc4c(c3)OCO4)no2)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is AZLVQNOUDHSCCV-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17N3O5S2/c22-28(23,16-4-2-8-27-16)21-7-1-3-13(10-21)18-19-17(20-26-18)12-5-6-14-15(9-12)25-11-24-14/h2,4-6,8-9,13H,1,3,7,10-11H2/t13-/m1/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
3-(1,3-benzodioxol-5-yl)-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 419.48 g/mol, XLogP of 3.10, 4 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)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 92875106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).