[4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] methanesulfonate

C26H29FN4O7S — CID 10128923

IUPAC[4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] methanesulfonate
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(OS(C)(=O)=O)cc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C26H29FN4O7S/c1-18(32)28-16-22-17-31(26(34)37-22)20-6-9-24(23(27)15-20)29-11-13-30(14-12-29)25(33)10-5-19-3-7-21(8-4-19)38-39(2,35)36/h3-10,15,22H,11-14,16-17H2,1-2H3,(H,28,32)/b10-5+/t22-/m0/s1
InChIKeyFBBSSTLKTVXAHJ-FNNZQJQASA-N
MW560.60 g/mol
LogP1.99
Rot. Bonds8

About [4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] methanesulfonate

[4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] methanesulfonate (PubChem CID 10128923) has the molecular formula C26H29FN4O7S and a molecular weight of 560.60 g/mol. Its IUPAC name is [4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] methanesulfonate
PubChem CID10128923
Molecular FormulaC26H29FN4O7S
Molecular Weight560.60 g/mol
Exact Mass560.17
IUPAC Name[4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] methanesulfonate
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(OS(C)(=O)=O)cc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C26H29FN4O7S/c1-18(32)28-16-22-17-31(26(34)37-22)20-6-9-24(23(27)15-20)29-11-13-30(14-12-29)25(33)10-5-19-3-7-21(8-4-19)38-39(2,35)36/h3-10,15,22H,11-14,16-17H2,1-2H3,(H,28,32)/b10-5+/t22-/m0/s1
InChIKeyFBBSSTLKTVXAHJ-FNNZQJQASA-N
XLogP1.99
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-acetyloxyphenyl] acetate
CID 10289902
N-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-(furan-3-yl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 24873978
N-[[(5S)-3-[3-fluoro-4-[4-[3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 140508569
N-[[(5S)-3-[3-fluoro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 140508562
N-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10195232
N-[[(5S)-3-[4-[4-[(E)-4-(4-bromophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10153091
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
N-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10195670
N-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10127547
N-[[(5S)-3-[3-fluoro-4-[4-[(E)-4-(4-methoxyphenyl)-4-oxobut-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10174919
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
N-[[(5S)-3-[4-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10051293

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] methanesulfonate?
The IUPAC name of [4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] methanesulfonate (CID 10128923) is [4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] methanesulfonate is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(OS(C)(=O)=O)cc4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of [4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] methanesulfonate?
The InChIKey is FBBSSTLKTVXAHJ-FNNZQJQASA-N. The full InChI is InChI=1S/C26H29FN4O7S/c1-18(32)28-16-22-17-31(26(34)37-22)20-6-9-24(23(27)15-20)29-11-13-30(14-12-29)25(33)10-5-19-3-7-21(8-4-19)38-39(2,35)36/h3-10,15,22H,11-14,16-17H2,1-2H3,(H,28,32)/b10-5+/t22-/m0/s1.
What are the key properties of [4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] methanesulfonate?
[4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] methanesulfonate has a molecular weight of 560.60 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] methanesulfonate is sourced from PubChem (CID 10128923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).