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

C23H25FN4O5 — CID 24873978

IUPACN-[[(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
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccoc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H25FN4O5/c1-16(29)25-13-19-14-28(23(31)33-19)18-3-4-21(20(24)12-18)26-7-9-27(10-8-26)22(30)5-2-17-6-11-32-15-17/h2-6,11-12,15,19H,7-10,13-14H2,1H3,(H,25,29)/b5-2+/t19-/m0/s1
InChIKeyLGEWNDYBUGSKAT-XUYKHGSPSA-N
MW456.47 g/mol
LogP2.24
Rot. Bonds6

About 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

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 (PubChem CID 24873978) has the molecular formula C23H25FN4O5 and a molecular weight of 456.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID24873978
Molecular FormulaC23H25FN4O5
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC NameN-[[(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
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccoc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H25FN4O5/c1-16(29)25-13-19-14-28(23(31)33-19)18-3-4-21(20(24)12-18)26-7-9-27(10-8-26)22(30)5-2-17-6-11-32-15-17/h2-6,11-12,15,19H,7-10,13-14H2,1H3,(H,25,29)/b5-2+/t19-/m0/s1
InChIKeyLGEWNDYBUGSKAT-XUYKHGSPSA-N
XLogP2.24
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
[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
[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
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-[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-[[(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-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 166726440
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[3-[3-fluoro-4-[4-(1,3-oxazol-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67623432
N-[[(5S)-3-[4-[4-(2-aminopropanethioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10251719

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccoc4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of 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?
The InChIKey is LGEWNDYBUGSKAT-XUYKHGSPSA-N. The full InChI is InChI=1S/C23H25FN4O5/c1-16(29)25-13-19-14-28(23(31)33-19)18-3-4-21(20(24)12-18)26-7-9-27(10-8-26)22(30)5-2-17-6-11-32-15-17/h2-6,11-12,15,19H,7-10,13-14H2,1H3,(H,25,29)/b5-2+/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 456.47 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24873978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).