3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C23H25FN2O3S — CID 5157707

IUPAC3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCC1C(c2ccccc2)OC(=O)N1C1CCN(C(=O)CSc2ccc(F)cc2)CC1
InChIInChI=1S/C23H25FN2O3S/c1-16-22(17-5-3-2-4-6-17)29-23(28)26(16)19-11-13-25(14-12-19)21(27)15-30-20-9-7-18(24)8-10-20/h2-10,16,19,22H,11-15H2,1H3
InChIKeyZDJUAKLIRXWJCX-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.49
Rot. Bonds5

About 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 5157707) has the molecular formula C23H25FN2O3S and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID5157707
Molecular FormulaC23H25FN2O3S
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC Name3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCC1C(c2ccccc2)OC(=O)N1C1CCN(C(=O)CSc2ccc(F)cc2)CC1
InChIInChI=1S/C23H25FN2O3S/c1-16-22(17-5-3-2-4-6-17)29-23(28)26(16)19-11-13-25(14-12-19)21(27)15-30-20-9-7-18(24)8-10-20/h2-10,16,19,22H,11-15H2,1H3
InChIKeyZDJUAKLIRXWJCX-UHFFFAOYSA-N
XLogP4.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-((4-Fluorophenyl)thio)-1-(2-(4-(trifluoromethyl)phenyl)morpholino)ethanone
CID 56763888
(4R,5S)-3-[3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10089183
3-(Phenylthio)-1-(2-(4-(trifluoromethyl)phenyl)morpholino)propan-1-one
CID 56763886
N-[(R)-2-(m-fluorophenyl)-2-methoxyethyl]3-(phenylthio)propionamide
CID 97553403
5-(4-Fluorophenyl)-4-(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)-1,3-oxazolidin-2-one
CID 13713361
tert-butyl (3RS,4RS)-4-(4-fluoro-phenyl)-3-(4-methylsulfanyl-benzyloxy)-piperidine-1-carboxylate
CID 53938047
(5S)-3-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)ethyl]sulfanylacetyl]-5-phenyl-1,3-oxazolidin-2-one
CID 57697057
(5S)-3-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]sulfanylacetyl]-5-phenyl-1,3-oxazolidin-2-one
CID 57697094
tert-Butyl-(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylthiophenyl)-1,3-oxazolidine-3-carboxylate
CID 68718131
tert-Butyl(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(fluoromethylthio)phenyl]-1,3-oxazolidine-3-carboxylate
CID 68719639
tert-Butyl(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(methylsulfinyl)phenyl]-1,3-oxazolidine-3-carboxylate
CID 68720168
Tert-butyl 4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-5-(phenylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 69403680

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 5157707) is 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is CC1C(c2ccccc2)OC(=O)N1C1CCN(C(=O)CSc2ccc(F)cc2)CC1.
What is the InChIKey of 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is ZDJUAKLIRXWJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3S/c1-16-22(17-5-3-2-4-6-17)29-23(28)26(16)19-11-13-25(14-12-19)21(27)15-30-20-9-7-18(24)8-10-20/h2-10,16,19,22H,11-15H2,1H3.
What are the key properties of 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 428.53 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 5157707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).