[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

C19H18ClN3O5S2 — CID 41173428

IUPAC[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESC[C@@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C19H18ClN3O5S2/c1-12(17-21-22-18(28-17)16-5-3-11-29-16)27-19(24)15-4-2-10-23(15)30(25,26)14-8-6-13(20)7-9-14/h3,5-9,11-12,15H,2,4,10H2,1H3/t12-,15+/m1/s1
InChIKeyBMDLNGATMRJOML-DOMZBBRYSA-N
MW467.96 g/mol
LogP3.91
Rot. Bonds6

About [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 41173428) has the molecular formula C19H18ClN3O5S2 and a molecular weight of 467.96 g/mol. Its IUPAC name is [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID41173428
Molecular FormulaC19H18ClN3O5S2
Molecular Weight467.96 g/mol
Exact Mass467.04
IUPAC Name[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESC[C@@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C19H18ClN3O5S2/c1-12(17-21-22-18(28-17)16-5-3-11-29-16)27-19(24)15-4-2-10-23(15)30(25,26)14-8-6-13(20)7-9-14/h3,5-9,11-12,15H,2,4,10H2,1H3/t12-,15+/m1/s1
InChIKeyBMDLNGATMRJOML-DOMZBBRYSA-N
XLogP3.91
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 55510679
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CID 46824430
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(cyclopropylsulfamoyl)benzoate
CID 43032165
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7697811
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7534266
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,4-dichlorobenzoate
CID 7716323
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7534262
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-2-nitrobenzoate
CID 18198894
2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 92571600
2-[(2R)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 92571599
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-(dimethylsulfamoyl)benzoate
CID 7702665

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 41173428) is [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is C[C@@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1nnc(-c2cccs2)o1.
What is the InChIKey of [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is BMDLNGATMRJOML-DOMZBBRYSA-N. The full InChI is InChI=1S/C19H18ClN3O5S2/c1-12(17-21-22-18(28-17)16-5-3-11-29-16)27-19(24)15-4-2-10-23(15)30(25,26)14-8-6-13(20)7-9-14/h3,5-9,11-12,15H,2,4,10H2,1H3/t12-,15+/m1/s1.
What are the key properties of [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 467.96 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 41173428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).