3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;O-methyl methanethioate

C16H21FN4O4S — CID 143963383

IUPAC3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;O-methyl methanethioate
SMILESCNCC1CN(c2ccc(N3C=NOCC3)c(F)c2)C(=O)O1.COC=S
InChIInChI=1S/C14H17FN4O3.C2H4OS/c1-16-7-11-8-19(14(20)22-11)10-2-3-13(12(15)6-10)18-4-5-21-17-9-18;1-3-2-4/h2-3,6,9,11,16H,4-5,7-8H2,1H3;2H,1H3
InChIKeyKGZPAVZZFSLSOG-UHFFFAOYSA-N
MW384.43 g/mol
LogP1.74
Rot. Bonds5

About 3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;O-methyl methanethioate

3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;O-methyl methanethioate (PubChem CID 143963383) has the molecular formula C16H21FN4O4S and a molecular weight of 384.43 g/mol. Its IUPAC name is 3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;O-methyl methanethioate.

Molecular Properties

Compound Name3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;O-methyl methanethioate
PubChem CID143963383
Molecular FormulaC16H21FN4O4S
Molecular Weight384.43 g/mol
Exact Mass384.13
IUPAC Name3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;O-methyl methanethioate
SMILESCNCC1CN(c2ccc(N3C=NOCC3)c(F)c2)C(=O)O1.COC=S
InChIInChI=1S/C14H17FN4O3.C2H4OS/c1-16-7-11-8-19(14(20)22-11)10-2-3-13(12(15)6-10)18-4-5-21-17-9-18;1-3-2-4/h2-3,6,9,11,16H,4-5,7-8H2,1H3;2H,1H3
InChIKeyKGZPAVZZFSLSOG-UHFFFAOYSA-N
XLogP1.74
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;O-methyl methanethioate with MolForge

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Related Compounds

N-[[3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 75096545
3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3-fluorophenyl]-5-(methylphosphanylmethyl)-1,3-oxazolidin-2-one
CID 76734339
N-acetyl-acetyloxy-N-[[(5R)-3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]phosphonamidic acid
CID 118331324
O-methyl N-[[3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 75095692
methyl N-[[3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 75096338
O-methyl N-[[(5S)-3-[3-fluoro-4-[1-(2-oxopropanoyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 45139015
acetaldehyde;3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;ethanol
CID 142224197
O-methyl 4-[2-fluoro-4-[(5S)-5-(3-methoxy-3-sulfanylidenepropyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbothioate
CID 58361802
N-[[(5S)-3-[4-[6-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66555973
N-[[3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 74951064
N-[[3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 75095689
N-[[3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 75096148

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;O-methyl methanethioate?
The IUPAC name of 3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;O-methyl methanethioate (CID 143963383) is 3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;O-methyl methanethioate.
What is the SMILES notation for 3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;O-methyl methanethioate?
The canonical SMILES for 3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;O-methyl methanethioate is CNCC1CN(c2ccc(N3C=NOCC3)c(F)c2)C(=O)O1.COC=S.
What is the InChIKey of 3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;O-methyl methanethioate?
The InChIKey is KGZPAVZZFSLSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O3.C2H4OS/c1-16-7-11-8-19(14(20)22-11)10-2-3-13(12(15)6-10)18-4-5-21-17-9-18;1-3-2-4/h2-3,6,9,11,16H,4-5,7-8H2,1H3;2H,1H3.
What are the key properties of 3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;O-methyl methanethioate?
3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;O-methyl methanethioate has a molecular weight of 384.43 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;O-methyl methanethioate is sourced from PubChem (CID 143963383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).