2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(1-prop-2-enyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

C18H20F3N5O2S — CID 143963459

IUPAC2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(1-prop-2-enyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESC=CCN1CCN(c2ccc(N3C[C@H](CNC(=S)C(F)F)OC3=O)cc2F)C=N1
InChIInChI=1S/C18H20F3N5O2S/c1-2-5-25-7-6-24(11-23-25)15-4-3-12(8-14(15)19)26-10-13(28-18(26)27)9-22-17(29)16(20)21/h2-4,8,11,13,16H,1,5-7,9-10H2,(H,22,29)/t13-/m0/s1
InChIKeyCGWAJVFVSZMPHC-ZDUSSCGKSA-N
MW427.45 g/mol
LogP2.58
Rot. Bonds7

About 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(1-prop-2-enyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(1-prop-2-enyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 143963459) has the molecular formula C18H20F3N5O2S and a molecular weight of 427.45 g/mol. Its IUPAC name is 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(1-prop-2-enyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

Compound Name2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(1-prop-2-enyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
PubChem CID143963459
Molecular FormulaC18H20F3N5O2S
Molecular Weight427.45 g/mol
Exact Mass427.13
IUPAC Name2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(1-prop-2-enyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESC=CCN1CCN(c2ccc(N3C[C@H](CNC(=S)C(F)F)OC3=O)cc2F)C=N1
InChIInChI=1S/C18H20F3N5O2S/c1-2-5-25-7-6-24(11-23-25)15-4-3-12(8-14(15)19)26-10-13(28-18(26)27)9-22-17(29)16(20)21/h2-4,8,11,13,16H,1,5-7,9-10H2,(H,22,29)/t13-/m0/s1
InChIKeyCGWAJVFVSZMPHC-ZDUSSCGKSA-N
XLogP2.58
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(1-prop-2-enyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide with MolForge

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Related Compounds

2,2-dichloro-N-[[3-[4-[1-(cyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 75096277
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-[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
(5R)-3-[4-(1-ethyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 58361756
4-[4-[(5S)-5-(4,4-difluoro-3-sulfanylidenebutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde
CID 58361743
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
N-[[(5S)-3-[3-fluoro-4-[1-(2H-tetrazol-5-ylmethyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66548597
N-[[(5S)-3-[3-fluoro-4-[1-[(5-formylthiophen-3-yl)methyl]-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66548813
N-[[(5S)-3-[3-fluoro-4-[1-[(1-methylimidazol-2-yl)methyl]-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66548797
N-[[3-[4-(1-cyano-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane
CID 143963499
N-[[3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 91394896

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(1-prop-2-enyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The IUPAC name of 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(1-prop-2-enyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 143963459) is 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(1-prop-2-enyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.
What is the SMILES notation for 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(1-prop-2-enyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The canonical SMILES for 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(1-prop-2-enyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is C=CCN1CCN(c2ccc(N3C[C@H](CNC(=S)C(F)F)OC3=O)cc2F)C=N1.
What is the InChIKey of 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(1-prop-2-enyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The InChIKey is CGWAJVFVSZMPHC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20F3N5O2S/c1-2-5-25-7-6-24(11-23-25)15-4-3-12(8-14(15)19)26-10-13(28-18(26)27)9-22-17(29)16(20)21/h2-4,8,11,13,16H,1,5-7,9-10H2,(H,22,29)/t13-/m0/s1.
What are the key properties of 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(1-prop-2-enyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(1-prop-2-enyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 427.45 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(1-prop-2-enyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 143963459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).