3-(3,4-dimethoxyphenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole

C19H21N3O5S2 — CID 30848894

IUPAC3-(3,4-dimethoxyphenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4cccs4)C3)n2)cc1OC
InChIInChI=1S/C19H21N3O5S2/c1-25-15-8-7-13(11-16(15)26-2)18-20-19(27-21-18)14-5-3-9-22(12-14)29(23,24)17-6-4-10-28-17/h4,6-8,10-11,14H,3,5,9,12H2,1-2H3/t14-/m0/s1
InChIKeyDIARVCMRMZPUBS-AWEZNQCLSA-N
MW435.53 g/mol
LogP3.38
Rot. Bonds6

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

3-(3,4-dimethoxyphenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole (PubChem CID 30848894) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
PubChem CID30848894
Molecular FormulaC19H21N3O5S2
Molecular Weight435.53 g/mol
Exact Mass435.09
IUPAC Name3-(3,4-dimethoxyphenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4cccs4)C3)n2)cc1OC
InChIInChI=1S/C19H21N3O5S2/c1-25-15-8-7-13(11-16(15)26-2)18-20-19(27-21-18)14-5-3-9-22(12-14)29(23,24)17-6-4-10-28-17/h4,6-8,10-11,14H,3,5,9,12H2,1-2H3/t14-/m0/s1
InChIKeyDIARVCMRMZPUBS-AWEZNQCLSA-N
XLogP3.38
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(3,4-dimethoxyphenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(3-methoxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole
CID 45498956
3-phenyl-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 92875105
3-(1,3-benzodioxol-5-yl)-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 92875106
3-(3,4-dimethoxyphenyl)-5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazole
CID 75494107
3-(4-ethoxy-3-methoxyphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 46350406
1-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 3226096
3-(3-methoxy-4-propan-2-yloxyphenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 92751751
[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 3226114
3-(3-methylphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 42585272
(2,6-difluorophenyl)-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3226083
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 27444747
3-(3-methoxyphenyl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 99817783

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole (CID 30848894) is 3-(3,4-dimethoxyphenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole is COc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4cccs4)C3)n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is DIARVCMRMZPUBS-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c1-25-15-8-7-13(11-16(15)26-2)18-20-19(27-21-18)14-5-3-9-22(12-14)29(23,24)17-6-4-10-28-17/h4,6-8,10-11,14H,3,5,9,12H2,1-2H3/t14-/m0/s1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
3-(3,4-dimethoxyphenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 435.53 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 30848894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).