3-(3,4-dimethoxyphenyl)-5-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-oxadiazole

C19H22N3O3S+ — CID 9453223

IUPAC3-(3,4-dimethoxyphenyl)-5-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C[NH+]3CCC[C@@H]3c3cccs3)n2)cc1OC
InChIInChI=1S/C19H21N3O3S/c1-23-15-8-7-13(11-16(15)24-2)19-20-18(25-21-19)12-22-9-3-5-14(22)17-6-4-10-26-17/h4,6-8,10-11,14H,3,5,9,12H2,1-2H3/p+1/t14-/m1/s1
InChIKeyCIPVERSWGGMUAS-CQSZACIVSA-O
MW372.47 g/mol
LogP2.74
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-5-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-oxadiazole

3-(3,4-dimethoxyphenyl)-5-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 9453223) has the molecular formula C19H22N3O3S+ and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID9453223
Molecular FormulaC19H22N3O3S+
Molecular Weight372.47 g/mol
Exact Mass372.14
IUPAC Name3-(3,4-dimethoxyphenyl)-5-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C[NH+]3CCC[C@@H]3c3cccs3)n2)cc1OC
InChIInChI=1S/C19H21N3O3S/c1-23-15-8-7-13(11-16(15)24-2)19-20-18(25-21-19)12-22-9-3-5-14(22)17-6-4-10-26-17/h4,6-8,10-11,14H,3,5,9,12H2,1-2H3/p+1/t14-/m1/s1
InChIKeyCIPVERSWGGMUAS-CQSZACIVSA-O
XLogP2.74
TPSA61.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 8856026
ethyl 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate
CID 7126445
1-cyclopropyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine;hydrochloride
CID 119948113
3-(3,4-dimethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 2980841
1-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 3226096
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 26518855
N-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanamine
CID 55865766
3-(3,4-dimethoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 93251332
N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclobutanecarboxamide
CID 83285433
3-(3,4-dimethoxyphenyl)-5-[(2-ethylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 51223514
3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 47206961
5-cyclohexyl-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 957265

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-oxadiazole (CID 9453223) is 3-(3,4-dimethoxyphenyl)-5-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-oxadiazole is COc1ccc(-c2noc(C[NH+]3CCC[C@@H]3c3cccs3)n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is CIPVERSWGGMUAS-CQSZACIVSA-O. The full InChI is InChI=1S/C19H21N3O3S/c1-23-15-8-7-13(11-16(15)24-2)19-20-18(25-21-19)12-22-9-3-5-14(22)17-6-4-10-26-17/h4,6-8,10-11,14H,3,5,9,12H2,1-2H3/p+1/t14-/m1/s1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-oxadiazole?
3-(3,4-dimethoxyphenyl)-5-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 372.47 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 9453223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).