[2-[4-[4-[5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate

C20H25F3N4O5S — CID 76547544

IUPAC[2-[4-[4-[5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CCN(c2ccc(N3CC(CNC(S)C(F)F)OC3=O)cc2F)CC1
InChIInChI=1S/C20H25F3N4O5S/c1-12(28)31-11-17(29)26-6-4-25(5-7-26)16-3-2-13(8-15(16)21)27-10-14(32-20(27)30)9-24-19(33)18(22)23/h2-3,8,14,18-19,24,33H,4-7,9-11H2,1H3
InChIKeyVIKRQRDHRMZZJX-UHFFFAOYSA-N
MW490.50 g/mol
LogP1.47
Rot. Bonds8

About [2-[4-[4-[5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate

[2-[4-[4-[5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate (PubChem CID 76547544) has the molecular formula C20H25F3N4O5S and a molecular weight of 490.50 g/mol. Its IUPAC name is [2-[4-[4-[5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[4-[4-[5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate
PubChem CID76547544
Molecular FormulaC20H25F3N4O5S
Molecular Weight490.50 g/mol
Exact Mass490.15
IUPAC Name[2-[4-[4-[5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CCN(c2ccc(N3CC(CNC(S)C(F)F)OC3=O)cc2F)CC1
InChIInChI=1S/C20H25F3N4O5S/c1-12(28)31-11-17(29)26-6-4-25(5-7-26)16-3-2-13(8-15(16)21)27-10-14(32-20(27)30)9-24-19(33)18(22)23/h2-3,8,14,18-19,24,33H,4-7,9-11H2,1H3
InChIKeyVIKRQRDHRMZZJX-UHFFFAOYSA-N
XLogP1.47
TPSA91.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [2-[4-[4-[5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[4-[4-[(5S)-5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate;2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 158723477
1-[4-[4-[(5S)-5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-(3-hydroxyphenyl)butane-1,4-dione
CID 90704455
[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 57033738
[2-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-2-oxoethyl] acetate
CID 76699313
2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10251711
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23658431
2-amino-N-[[(5R)-3-[3-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-methylsulfanylbutanamide
CID 11755606
N-[[3-[4-[4-(2-aminosulfanylacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87832819
[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 2-phenylmethoxyacetate
CID 142653702
[2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 90728962
N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 166726440
2,2,2-trideuterio-N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 171381822

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[4-[4-[5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate (CID 76547544) is [2-[4-[4-[5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[4-[4-[5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[4-[4-[5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)N1CCN(c2ccc(N3CC(CNC(S)C(F)F)OC3=O)cc2F)CC1.
What is the InChIKey of [2-[4-[4-[5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate?
The InChIKey is VIKRQRDHRMZZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O5S/c1-12(28)31-11-17(29)26-6-4-25(5-7-26)16-3-2-13(8-15(16)21)27-10-14(32-20(27)30)9-24-19(33)18(22)23/h2-3,8,14,18-19,24,33H,4-7,9-11H2,1H3.
What are the key properties of [2-[4-[4-[5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate?
[2-[4-[4-[5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate has a molecular weight of 490.50 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-[5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 76547544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).