[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl N-methylcarbamate

C16H20FN3O5S — CID 166925768

IUPAC[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCC1CN(c2ccc(N3CCS(=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H20FN3O5S/c1-18-15(21)24-10-12-9-20(16(22)25-12)11-2-3-14(13(17)8-11)19-4-6-26(23)7-5-19/h2-3,8,12H,4-7,9-10H2,1H3,(H,18,21)
InChIKeyHEBUDCXHXMAUEB-UHFFFAOYSA-N
MW385.42 g/mol
LogP1.08
Rot. Bonds4

About [3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl N-methylcarbamate

[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl N-methylcarbamate (PubChem CID 166925768) has the molecular formula C16H20FN3O5S and a molecular weight of 385.42 g/mol. Its IUPAC name is [3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl N-methylcarbamate
PubChem CID166925768
Molecular FormulaC16H20FN3O5S
Molecular Weight385.42 g/mol
Exact Mass385.11
IUPAC Name[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCC1CN(c2ccc(N3CCS(=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H20FN3O5S/c1-18-15(21)24-10-12-9-20(16(22)25-12)11-2-3-14(13(17)8-11)19-4-6-26(23)7-5-19/h2-3,8,12H,4-7,9-10H2,1H3,(H,18,21)
InChIKeyHEBUDCXHXMAUEB-UHFFFAOYSA-N
XLogP1.08
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl N-methylcarbamate
CID 166925763
3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 22943616
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-[2-[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethyl]acetamide
CID 166925912
N-[[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]methanesulfonamide
CID 126496005
methyl (5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate
CID 11624886
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;N-[(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanethioamide;propane-2-thione
CID 158339320
acetonitrile;(5S)-5-ethyl-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;propan-2-ol
CID 91488741
3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
CID 22943614
azane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 158881341
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
methyl 3-[(5S)-3-[3-fluoro-4-(3-oxo-3λ4-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 148542033

Frequently Asked Questions

What is the IUPAC name of [3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl N-methylcarbamate?
The IUPAC name of [3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl N-methylcarbamate (CID 166925768) is [3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl N-methylcarbamate.
What is the SMILES notation for [3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl N-methylcarbamate?
The canonical SMILES for [3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl N-methylcarbamate is CNC(=O)OCC1CN(c2ccc(N3CCS(=O)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of [3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl N-methylcarbamate?
The InChIKey is HEBUDCXHXMAUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O5S/c1-18-15(21)24-10-12-9-20(16(22)25-12)11-2-3-14(13(17)8-11)19-4-6-26(23)7-5-19/h2-3,8,12H,4-7,9-10H2,1H3,(H,18,21).
What are the key properties of [3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl N-methylcarbamate?
[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl N-methylcarbamate has a molecular weight of 385.42 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl N-methylcarbamate is sourced from PubChem (CID 166925768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).