N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-oxoethanamine oxide

C18H22FN5O6S — CID 86585623

IUPACN-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-oxoethanamine oxide
SMILESCC(=O)[NH+]([O-])C[C@@H]1CN(c2ccc(N3CCN(S(=O)(=O)CC#N)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H22FN5O6S/c1-13(25)24(27)12-15-11-23(18(26)30-15)14-2-3-17(16(19)10-14)21-5-7-22(8-6-21)31(28,29)9-4-20/h2-3,10,15,24H,5-9,11-12H2,1H3/t15-/m0/s1
InChIKeyWFTJVBBCRHDVEV-HNNXBMFYSA-N
MW455.47 g/mol
LogP-0.94
Rot. Bonds6

About N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-oxoethanamine oxide

N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-oxoethanamine oxide (PubChem CID 86585623) has the molecular formula C18H22FN5O6S and a molecular weight of 455.47 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-oxoethanamine oxide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-oxoethanamine oxide
PubChem CID86585623
Molecular FormulaC18H22FN5O6S
Molecular Weight455.47 g/mol
Exact Mass455.13
IUPAC NameN-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-oxoethanamine oxide
SMILESCC(=O)[NH+]([O-])C[C@@H]1CN(c2ccc(N3CCN(S(=O)(=O)CC#N)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H22FN5O6S/c1-13(25)24(27)12-15-11-23(18(26)30-15)14-2-3-17(16(19)10-14)21-5-7-22(8-6-21)31(28,29)9-4-20/h2-3,10,15,24H,5-9,11-12H2,1H3/t15-/m0/s1
InChIKeyWFTJVBBCRHDVEV-HNNXBMFYSA-N
XLogP-0.94
TPSA138.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 5-0.94
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

O-methyl N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 18713323
N-[[3-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462595
N-[[(5S)-3-[4-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10051293
3-[4-[2-fluoro-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]piperazin-1-yl]-3-oxopropanenitrile
CID 91333572
(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 91016605
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58372627
2-[1-[4-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperidin-4-ylidene]propanenitrile
CID 69315436
(5S)-3-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 158399329
N-[[3-[4-[4-(dimethylsulfamoyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide
CID 18619355
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
(5R)-3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 101167179
(5R)-3-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 10566736

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-oxoethanamine oxide?
The IUPAC name of N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-oxoethanamine oxide (CID 86585623) is N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-oxoethanamine oxide.
What is the SMILES notation for N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-oxoethanamine oxide?
The canonical SMILES for N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-oxoethanamine oxide is CC(=O)[NH+]([O-])C[C@@H]1CN(c2ccc(N3CCN(S(=O)(=O)CC#N)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-oxoethanamine oxide?
The InChIKey is WFTJVBBCRHDVEV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22FN5O6S/c1-13(25)24(27)12-15-11-23(18(26)30-15)14-2-3-17(16(19)10-14)21-5-7-22(8-6-21)31(28,29)9-4-20/h2-3,10,15,24H,5-9,11-12H2,1H3/t15-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-oxoethanamine oxide?
N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-oxoethanamine oxide has a molecular weight of 455.47 g/mol, XLogP of -0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-oxoethanamine oxide is sourced from PubChem (CID 86585623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).