N-[4-[5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-methylpyrazine-2-carbothioamide

C18H18FN5O2S2 — CID 91337970

IUPACN-[4-[5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-methylpyrazine-2-carbothioamide
SMILESCC(=S)NCC1CN(c2ccc(N(C)C(=S)c3cnccn3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H18FN5O2S2/c1-11(27)22-8-13-10-24(18(25)26-13)12-3-4-16(14(19)7-12)23(2)17(28)15-9-20-5-6-21-15/h3-7,9,13H,8,10H2,1-2H3,(H,22,27)
InChIKeyHRCBRYUXVMUOLB-UHFFFAOYSA-N
MW419.51 g/mol
LogP2.69
Rot. Bonds5

About N-[4-[5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-methylpyrazine-2-carbothioamide

N-[4-[5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-methylpyrazine-2-carbothioamide (PubChem CID 91337970) has the molecular formula C18H18FN5O2S2 and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[4-[5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-methylpyrazine-2-carbothioamide.

Molecular Properties

Compound NameN-[4-[5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-methylpyrazine-2-carbothioamide
PubChem CID91337970
Molecular FormulaC18H18FN5O2S2
Molecular Weight419.51 g/mol
Exact Mass419.09
IUPAC NameN-[4-[5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-methylpyrazine-2-carbothioamide
SMILESCC(=S)NCC1CN(c2ccc(N(C)C(=S)c3cnccn3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H18FN5O2S2/c1-11(27)22-8-13-10-24(18(25)26-13)12-3-4-16(14(19)7-12)23(2)17(28)15-9-20-5-6-21-15/h3-7,9,13H,8,10H2,1-2H3,(H,22,27)
InChIKeyHRCBRYUXVMUOLB-UHFFFAOYSA-N
XLogP2.69
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-[methyl-[(2,4,6-trifluorophenyl)methyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 11189918
N-[[(5S)-3-[3-fluoro-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58862063
N-[[(5S)-3-[3-fluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 58781031
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
N-[[(5S)-3-[3-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 71740964
N-[[3-(3-fluoro-4-pyridin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10381901
N-[[(5S)-3-[3-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 142669207
4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 59905867
N-[[3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87833126
4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1H-imidazol-2-yl)benzamide
CID 3006436
N-[[3-[3-fluoro-4-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 22966270
N-[[(5S)-3-[3-fluoro-4-(2-sulfanylidene-1,3-oxazolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 58619730

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-methylpyrazine-2-carbothioamide?
The IUPAC name of N-[4-[5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-methylpyrazine-2-carbothioamide (CID 91337970) is N-[4-[5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-methylpyrazine-2-carbothioamide.
What is the SMILES notation for N-[4-[5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-methylpyrazine-2-carbothioamide?
The canonical SMILES for N-[4-[5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-methylpyrazine-2-carbothioamide is CC(=S)NCC1CN(c2ccc(N(C)C(=S)c3cnccn3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[4-[5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-methylpyrazine-2-carbothioamide?
The InChIKey is HRCBRYUXVMUOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2S2/c1-11(27)22-8-13-10-24(18(25)26-13)12-3-4-16(14(19)7-12)23(2)17(28)15-9-20-5-6-21-15/h3-7,9,13H,8,10H2,1-2H3,(H,22,27).
What are the key properties of N-[4-[5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-methylpyrazine-2-carbothioamide?
N-[4-[5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-methylpyrazine-2-carbothioamide has a molecular weight of 419.51 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-methylpyrazine-2-carbothioamide is sourced from PubChem (CID 91337970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).