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

C25H29FN4O3 — CID 10127547

IUPACN-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(C/C=C/c4ccccc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C25H29FN4O3/c1-19(31)27-17-22-18-30(25(32)33-22)21-9-10-24(23(26)16-21)29-14-12-28(13-15-29)11-5-8-20-6-3-2-4-7-20/h2-10,16,22H,11-15,17-18H2,1H3,(H,27,31)/b8-5+/t22-/m0/s1
InChIKeyZYNJSPFUKZSOMS-PABBZOGXSA-N
MW452.53 g/mol
LogP3.12
Rot. Bonds7

About 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

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 (PubChem CID 10127547) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID10127547
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(C/C=C/c4ccccc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C25H29FN4O3/c1-19(31)27-17-22-18-30(25(32)33-22)21-9-10-24(23(26)16-21)29-14-12-28(13-15-29)11-5-8-20-6-3-2-4-7-20/h2-10,16,22H,11-15,17-18H2,1H3,(H,27,31)/b8-5+/t22-/m0/s1
InChIKeyZYNJSPFUKZSOMS-PABBZOGXSA-N
XLogP3.12
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462595
N-[[3-[3-fluoro-4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462598
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-[[5-(methylaminomethyl)furan-2-yl]methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 146575781
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[(5S)-3-[3-fluoro-4-[4-[[(1S)-2-oxocyclohexyl]methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 140508575
N-[[(5S)-3-[3-fluoro-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10224618
N-[[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21473386
N-[[(5S)-3-[4-(1-ethanethioyl-2-methyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 90243643
benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 67054838
N-[[3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142224217
N-[[(5S)-3-[3-fluoro-4-[2-(2-phenylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane
CID 161140432

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C/C=C/c4ccccc4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of 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?
The InChIKey is ZYNJSPFUKZSOMS-PABBZOGXSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-19(31)27-17-22-18-30(25(32)33-22)21-9-10-24(23(26)16-21)29-14-12-28(13-15-29)11-5-8-20-6-3-2-4-7-20/h2-10,16,22H,11-15,17-18H2,1H3,(H,27,31)/b8-5+/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 452.53 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10127547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).