2-(4-ethoxyphenyl)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone

C17H21N3O5S — CID 11937596

IUPAC2-(4-ethoxyphenyl)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CCC[C@H]2c2nnc(S(C)(=O)=O)o2)cc1
InChIInChI=1S/C17H21N3O5S/c1-3-24-13-8-6-12(7-9-13)11-15(21)20-10-4-5-14(20)16-18-19-17(25-16)26(2,22)23/h6-9,14H,3-5,10-11H2,1-2H3/t14-/m0/s1
InChIKeyARFJYQOASLHLEO-AWEZNQCLSA-N
MW379.44 g/mol
LogP1.78
Rot. Bonds6

About 2-(4-ethoxyphenyl)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone

2-(4-ethoxyphenyl)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 11937596) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID11937596
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name2-(4-ethoxyphenyl)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CCC[C@H]2c2nnc(S(C)(=O)=O)o2)cc1
InChIInChI=1S/C17H21N3O5S/c1-3-24-13-8-6-12(7-9-13)11-15(21)20-10-4-5-14(20)16-18-19-17(25-16)26(2,22)23/h6-9,14H,3-5,10-11H2,1-2H3/t14-/m0/s1
InChIKeyARFJYQOASLHLEO-AWEZNQCLSA-N
XLogP1.78
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methoxyphenyl)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 11937595
1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 9188175
(E)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one
CID 11937601
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 94080642
2-(4-ethoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 56825085
2-(4-ethoxyphenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61408770
2-methyl-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 11937581
cyclopropyl-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone
CID 9188056
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 55890097
2-(4-ethoxyphenyl)-1-[(2R)-2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 92893795
2-(4-ethoxyphenyl)-1-[(2R)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 95057432
2-[(2R)-1-[2-(4-ethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one
CID 135963718

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-ethoxyphenyl)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone (CID 11937596) is 2-(4-ethoxyphenyl)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-ethoxyphenyl)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone is CCOc1ccc(CC(=O)N2CCC[C@H]2c2nnc(S(C)(=O)=O)o2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is ARFJYQOASLHLEO-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-3-24-13-8-6-12(7-9-13)11-15(21)20-10-4-5-14(20)16-18-19-17(25-16)26(2,22)23/h6-9,14H,3-5,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-(4-ethoxyphenyl)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone?
2-(4-ethoxyphenyl)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 379.44 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 11937596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).