2-(4-fluorophenyl)sulfanyl-1-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]ethanone

C20H18FN3O2S — CID 129417329

IUPAC2-(4-fluorophenyl)sulfanyl-1-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1)N1C[C@H](c2ncon2)[C@H](c2ccccc2)C1
InChIInChI=1S/C20H18FN3O2S/c21-15-6-8-16(9-7-15)27-12-19(25)24-10-17(14-4-2-1-3-5-14)18(11-24)20-22-13-26-23-20/h1-9,13,17-18H,10-12H2/t17-,18-/m0/s1
InChIKeyNNBZAOQJZHOERG-ROUUACIJSA-N
MW383.45 g/mol
LogP3.71
Rot. Bonds5

About 2-(4-fluorophenyl)sulfanyl-1-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]ethanone

2-(4-fluorophenyl)sulfanyl-1-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]ethanone (PubChem CID 129417329) has the molecular formula C20H18FN3O2S and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-1-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]ethanone
PubChem CID129417329
Molecular FormulaC20H18FN3O2S
Molecular Weight383.45 g/mol
Exact Mass383.11
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1)N1C[C@H](c2ncon2)[C@H](c2ccccc2)C1
InChIInChI=1S/C20H18FN3O2S/c21-15-6-8-16(9-7-15)27-12-19(25)24-10-17(14-4-2-1-3-5-14)18(11-24)20-22-13-26-23-20/h1-9,13,17-18H,10-12H2/t17-,18-/m0/s1
InChIKeyNNBZAOQJZHOERG-ROUUACIJSA-N
XLogP3.71
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)sulfanyl-1-[(3R,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]ethanone
CID 129417327
1-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 129417124
(5-methylthiophen-2-yl)-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 124727923
1H-indol-6-yl-[(3S,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 124760884
5,6-dimethyl-3-[2-[(3R,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyrimidin-4-one
CID 124725323
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-fluorophenyl)sulfanylethanone
CID 106671220
(5-methyl-1,2-oxazol-3-yl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 124761202
(2,3-dichlorophenyl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 129417298
methyl 2-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate
CID 121019739
4-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzonitrile
CID 129417421
(2,5-dimethylphenyl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 124760633
(E)-3-(furan-2-yl)-1-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]prop-2-en-1-one
CID 129447752

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]ethanone (CID 129417329) is 2-(4-fluorophenyl)sulfanyl-1-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]ethanone is O=C(CSc1ccc(F)cc1)N1C[C@H](c2ncon2)[C@H](c2ccccc2)C1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]ethanone?
The InChIKey is NNBZAOQJZHOERG-ROUUACIJSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c21-15-6-8-16(9-7-15)27-12-19(25)24-10-17(14-4-2-1-3-5-14)18(11-24)20-22-13-26-23-20/h1-9,13,17-18H,10-12H2/t17-,18-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]ethanone?
2-(4-fluorophenyl)sulfanyl-1-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]ethanone has a molecular weight of 383.45 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-1-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 129417329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).