(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate

C21H23N3O5S2 — CID 46517331

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)OCc2nc(-c3ccsc3)no2)c(C)c1
InChIInChI=1S/C21H23N3O5S2/c1-13-9-14(2)19(15(3)10-13)31(26,27)24-7-4-5-17(24)21(25)28-11-18-22-20(23-29-18)16-6-8-30-12-16/h6,8-10,12,17H,4-5,7,11H2,1-3H3
InChIKeyIZNDXZUOUYJCLQ-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.62
Rot. Bonds6

About (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 46517331) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID46517331
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)OCc2nc(-c3ccsc3)no2)c(C)c1
InChIInChI=1S/C21H23N3O5S2/c1-13-9-14(2)19(15(3)10-13)31(26,27)24-7-4-5-17(24)21(25)28-11-18-22-20(23-29-18)16-6-8-30-12-16/h6,8-10,12,17H,4-5,7,11H2,1-3H3
InChIKeyIZNDXZUOUYJCLQ-UHFFFAOYSA-N
XLogP3.62
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42983453
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 46623763
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55529442
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55936430
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 27381247
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 27382976
ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylate
CID 4737355
methyl (2R)-1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-2-carboxylate
CID 79835245
N,N-dimethyl-1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 71943818
1-[(2R)-2-[(2S)-1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95319673
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55529364
1-(2-methylpiperidin-1-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 24537574

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 46517331) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)OCc2nc(-c3ccsc3)no2)c(C)c1.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is IZNDXZUOUYJCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-13-9-14(2)19(15(3)10-13)31(26,27)24-7-4-5-17(24)21(25)28-11-18-22-20(23-29-18)16-6-8-30-12-16/h6,8-10,12,17H,4-5,7,11H2,1-3H3.
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 461.57 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 46517331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).