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

C17H20ClFN2O3S — CID 3770594

IUPAC3-[1-[2-(2-chloro-4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one
SMILESCC1COC(=O)N1C1CCN(C(=O)CSc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C17H20ClFN2O3S/c1-11-9-24-17(23)21(11)13-4-6-20(7-5-13)16(22)10-25-15-3-2-12(19)8-14(15)18/h2-3,8,11,13H,4-7,9-10H2,1H3
InChIKeyANCZKZDLPJAPRD-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.40
Rot. Bonds4

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

3-[1-[2-(2-chloro-4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 3770594) has the molecular formula C17H20ClFN2O3S and a molecular weight of 386.88 g/mol. Its IUPAC name is 3-[1-[2-(2-chloro-4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[1-[2-(2-chloro-4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID3770594
Molecular FormulaC17H20ClFN2O3S
Molecular Weight386.88 g/mol
Exact Mass386.09
IUPAC Name3-[1-[2-(2-chloro-4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one
SMILESCC1COC(=O)N1C1CCN(C(=O)CSc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C17H20ClFN2O3S/c1-11-9-24-17(23)21(11)13-4-6-20(7-5-13)16(22)10-25-15-3-2-12(19)8-14(15)18/h2-3,8,11,13H,4-7,9-10H2,1H3
InChIKeyANCZKZDLPJAPRD-UHFFFAOYSA-N
XLogP3.40
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-chloro-4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[1-[2-(2-chloro-4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one (CID 3770594) is 3-[1-[2-(2-chloro-4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[1-[2-(2-chloro-4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[1-[2-(2-chloro-4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one is CC1COC(=O)N1C1CCN(C(=O)CSc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 3-[1-[2-(2-chloro-4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is ANCZKZDLPJAPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O3S/c1-11-9-24-17(23)21(11)13-4-6-20(7-5-13)16(22)10-25-15-3-2-12(19)8-14(15)18/h2-3,8,11,13H,4-7,9-10H2,1H3.
What are the key properties of 3-[1-[2-(2-chloro-4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one?
3-[1-[2-(2-chloro-4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 386.88 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-chloro-4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 3770594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).