2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone

C20H20FN3O2S2 — CID 99878978

IUPAC2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCC[C@@H](Cc2nc(-c3ccsc3)no2)C1
InChIInChI=1S/C20H20FN3O2S2/c21-16-3-5-17(6-4-16)28-13-19(25)24-8-1-2-14(11-24)10-18-22-20(23-26-18)15-7-9-27-12-15/h3-7,9,12,14H,1-2,8,10-11,13H2/t14-/m0/s1
InChIKeyPRPALGDEPMCQNI-AWEZNQCLSA-N
MW417.53 g/mol
LogP4.51
Rot. Bonds6

About 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone

2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 99878978) has the molecular formula C20H20FN3O2S2 and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
PubChem CID99878978
Molecular FormulaC20H20FN3O2S2
Molecular Weight417.53 g/mol
Exact Mass417.10
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCC[C@@H](Cc2nc(-c3ccsc3)no2)C1
InChIInChI=1S/C20H20FN3O2S2/c21-16-3-5-17(6-4-16)28-13-19(25)24-8-1-2-14(11-24)10-18-22-20(23-26-18)15-7-9-27-12-15/h3-7,9,12,14H,1-2,8,10-11,13H2/t14-/m0/s1
InChIKeyPRPALGDEPMCQNI-AWEZNQCLSA-N
XLogP4.51
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

3-chloro-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]propan-1-one
CID 90642546
3-cyclohexyl-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]propan-1-one
CID 90642538
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90642498
1-adamantyl-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90642539
2-pyrazol-1-yl-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
CID 90642645
oxan-4-yl 3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxylate
CID 90642733
2-propyl-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]pentan-1-one
CID 90642532
[2-methyl-1-oxo-1-[(3R)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]propan-2-yl] acetate
CID 99878997
(2-chloro-6-fluorophenyl)-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90642575
(3-phenyl-1H-pyrazol-5-yl)-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90642502
(2-methoxyphenyl)-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90642556
2-(4-fluorophenyl)sulfanyl-1-[3-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone
CID 119102392

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone (CID 99878978) is 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone is O=C(CSc1ccc(F)cc1)N1CCC[C@@H](Cc2nc(-c3ccsc3)no2)C1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is PRPALGDEPMCQNI-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20FN3O2S2/c21-16-3-5-17(6-4-16)28-13-19(25)24-8-1-2-14(11-24)10-18-22-20(23-26-18)15-7-9-27-12-15/h3-7,9,12,14H,1-2,8,10-11,13H2/t14-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone?
2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 417.53 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 99878978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).