(5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one

C17H21F2N3O3 — CID 59953051

IUPAC(5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
SMILESCC[C@H]1CN(c2cc(F)c(N3CCN(C(C)=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H21F2N3O3/c1-3-13-10-22(17(24)25-13)12-8-14(18)16(15(19)9-12)21-6-4-20(5-7-21)11(2)23/h8-9,13H,3-7,10H2,1-2H3/t13-/m0/s1
InChIKeyRJSDGGMTKWMDRO-ZDUSSCGKSA-N
MW353.37 g/mol
LogP2.37
Rot. Bonds3

About (5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one

(5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one (PubChem CID 59953051) has the molecular formula C17H21F2N3O3 and a molecular weight of 353.37 g/mol. Its IUPAC name is (5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
PubChem CID59953051
Molecular FormulaC17H21F2N3O3
Molecular Weight353.37 g/mol
Exact Mass353.16
IUPAC Name(5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
SMILESCC[C@H]1CN(c2cc(F)c(N3CCN(C(C)=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H21F2N3O3/c1-3-13-10-22(17(24)25-13)12-8-14(18)16(15(19)9-12)21-6-4-20(5-7-21)11(2)23/h8-9,13H,3-7,10H2,1-2H3/t13-/m0/s1
InChIKeyRJSDGGMTKWMDRO-ZDUSSCGKSA-N
XLogP2.37
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide
CID 18619390
3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
CID 143999318
actinium;[3-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanide
CID 22943605
(5S)-3-[3,5-difluoro-4-(8-oxo-1,2,4,5,7,9-hexahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 152918778
[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate
CID 143999526
(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 89067473
4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;methane;propane-2-thione
CID 159796779
ethyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 143999408
N-[[(5S)-3-[4-(4-aminopiperidin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68943046
N-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol
CID 166748430
methyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 143999626
benzyl 4-[2,6-difluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 91599707

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one (CID 59953051) is (5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one is CC[C@H]1CN(c2cc(F)c(N3CCN(C(C)=O)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one?
The InChIKey is RJSDGGMTKWMDRO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21F2N3O3/c1-3-13-10-22(17(24)25-13)12-8-14(18)16(15(19)9-12)21-6-4-20(5-7-21)11(2)23/h8-9,13H,3-7,10H2,1-2H3/t13-/m0/s1.
What are the key properties of (5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one?
(5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one has a molecular weight of 353.37 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 59953051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).