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

C20H24N3O3S+ — CID 8856643

IUPAC2-[(1S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESCOc1ccc([C@@H]2CCC[NH+]2[C@@H](C)c2nnc(-c3cccs3)o2)c(OC)c1
InChIInChI=1S/C20H23N3O3S/c1-13(19-21-22-20(26-19)18-7-5-11-27-18)23-10-4-6-16(23)15-9-8-14(24-2)12-17(15)25-3/h5,7-9,11-13,16H,4,6,10H2,1-3H3/p+1/t13-,16-/m0/s1
InChIKeyQCMISQKIJVQSIF-BBRMVZONSA-O
MW386.50 g/mol
LogP3.30
Rot. Bonds6

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

2-[(1S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 8856643) has the molecular formula C20H24N3O3S+ and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[(1S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID8856643
Molecular FormulaC20H24N3O3S+
Molecular Weight386.50 g/mol
Exact Mass386.15
IUPAC Name2-[(1S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESCOc1ccc([C@@H]2CCC[NH+]2[C@@H](C)c2nnc(-c3cccs3)o2)c(OC)c1
InChIInChI=1S/C20H23N3O3S/c1-13(19-21-22-20(26-19)18-7-5-11-27-18)23-10-4-6-16(23)15-9-8-14(24-2)12-17(15)25-3/h5,7-9,11-13,16H,4,6,10H2,1-3H3/p+1/t13-,16-/m0/s1
InChIKeyQCMISQKIJVQSIF-BBRMVZONSA-O
XLogP3.30
TPSA61.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(1R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 9028909
2-[(1R)-1-(3-methoxyphenyl)sulfanylethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 39044732
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7700396
2-(4-nitrophenyl)-5-[(1R)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]ethyl]-1,3,4-oxadiazole
CID 11928185
2-thiophen-2-yl-5-[(1S)-1-(2,4,5-trichlorophenoxy)ethyl]-1,3,4-oxadiazole
CID 7701319
2-methoxy-N-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]aniline
CID 41042211
2-[(1S)-1-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 8993368
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-(3-methoxy-4-methylphenyl)acetate
CID 55459291
2-thiophen-2-yl-5-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole
CID 9036537
(5-bromo-2-methoxyphenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 9039750
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,4,5-trimethoxybenzoate
CID 7699944
(2R)-N-(4-chlorophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]propanamide
CID 11934290

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(1S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole (CID 8856643) is 2-[(1S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is COc1ccc([C@@H]2CCC[NH+]2[C@@H](C)c2nnc(-c3cccs3)o2)c(OC)c1.
What is the InChIKey of 2-[(1S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is QCMISQKIJVQSIF-BBRMVZONSA-O. The full InChI is InChI=1S/C20H23N3O3S/c1-13(19-21-22-20(26-19)18-7-5-11-27-18)23-10-4-6-16(23)15-9-8-14(24-2)12-17(15)25-3/h5,7-9,11-13,16H,4,6,10H2,1-3H3/p+1/t13-,16-/m0/s1.
What are the key properties of 2-[(1S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
2-[(1S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 386.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 8856643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).