N-[[(5S)-3-[3-fluoro-4-[3-methyl-4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C21H24FN5O6 — CID 11167106

IUPACN-[[(5S)-3-[3-fluoro-4-[3-methyl-4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc([N+](=O)[O-])o4)C(C)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H24FN5O6/c1-13-11-24(7-8-25(13)19-5-6-20(33-19)27(30)31)18-4-3-15(9-17(18)22)26-12-16(32-21(26)29)10-23-14(2)28/h3-6,9,13,16H,7-8,10-12H2,1-2H3,(H,23,28)/t13?,16-/m0/s1
InChIKeyUCOXZVOOSNNLHR-VYIIXAMBSA-N
MW461.45 g/mol
LogP2.50
Rot. Bonds6

About N-[[(5S)-3-[3-fluoro-4-[3-methyl-4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-fluoro-4-[3-methyl-4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 11167106) has the molecular formula C21H24FN5O6 and a molecular weight of 461.45 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[3-methyl-4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[3-methyl-4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID11167106
Molecular FormulaC21H24FN5O6
Molecular Weight461.45 g/mol
Exact Mass461.17
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[3-methyl-4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc([N+](=O)[O-])o4)C(C)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H24FN5O6/c1-13-11-24(7-8-25(13)19-5-6-20(33-19)27(30)31)18-4-3-15(9-17(18)22)26-12-16(32-21(26)29)10-23-14(2)28/h3-6,9,13,16H,7-8,10-12H2,1-2H3,(H,23,28)/t13?,16-/m0/s1
InChIKeyUCOXZVOOSNNLHR-VYIIXAMBSA-N
XLogP2.50
TPSA121.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 52.50
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-[2-methyl-4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10205744
methyl N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 11583499
N-[[(5S)-3-[3-fluoro-4-[3-methyl-4-[methyl-[2-(5-nitrofuran-2-yl)-2-oxoethyl]amino]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10302045
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-[3-fluoro-4-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 57275013
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-[4-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59994592
N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10230087
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-[(2S)-3-fluoro-2-methylazetidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70193904
N-[[(5S)-3-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;1,3-oxazolidin-2-one
CID 174812307
N-[[(5S)-3-[3-fluoro-4-[(3S)-3-(4-nitro-1H-pyrazol-5-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67222949

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[3-methyl-4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[3-methyl-4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 11167106) is N-[[(5S)-3-[3-fluoro-4-[3-methyl-4-(5-nitrofuran-2-yl)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-[3-methyl-4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[3-methyl-4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc([N+](=O)[O-])o4)C(C)C3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[3-methyl-4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is UCOXZVOOSNNLHR-VYIIXAMBSA-N. The full InChI is InChI=1S/C21H24FN5O6/c1-13-11-24(7-8-25(13)19-5-6-20(33-19)27(30)31)18-4-3-15(9-17(18)22)26-12-16(32-21(26)29)10-23-14(2)28/h3-6,9,13,16H,7-8,10-12H2,1-2H3,(H,23,28)/t13?,16-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[3-methyl-4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[3-methyl-4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 461.45 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[3-methyl-4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 11167106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).