N-[[(5S)-3-[3-fluoro-4-[4-(thiophene-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

C21H23FN4O2S3 — CID 10322845

IUPACN-[[(5S)-3-[3-fluoro-4-[4-(thiophene-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=S)c4ccsc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H23FN4O2S3/c1-14(29)23-11-17-12-26(21(27)28-17)16-2-3-19(18(22)10-16)24-5-7-25(8-6-24)20(30)15-4-9-31-13-15/h2-4,9-10,13,17H,5-8,11-12H2,1H3,(H,23,29)/t17-/m0/s1
InChIKeyRWTDVWBSOYRIJR-KRWDZBQOSA-N
MW478.64 g/mol
LogP3.65
Rot. Bonds5

About N-[[(5S)-3-[3-fluoro-4-[4-(thiophene-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

N-[[(5S)-3-[3-fluoro-4-[4-(thiophene-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 10322845) has the molecular formula C21H23FN4O2S3 and a molecular weight of 478.64 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-(thiophene-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[4-(thiophene-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
PubChem CID10322845
Molecular FormulaC21H23FN4O2S3
Molecular Weight478.64 g/mol
Exact Mass478.10
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[4-(thiophene-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=S)c4ccsc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H23FN4O2S3/c1-14(29)23-11-17-12-26(21(27)28-17)16-2-3-19(18(22)10-16)24-5-7-25(8-6-24)20(30)15-4-9-31-13-15/h2-4,9-10,13,17H,5-8,11-12H2,1H3,(H,23,29)/t17-/m0/s1
InChIKeyRWTDVWBSOYRIJR-KRWDZBQOSA-N
XLogP3.65
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[3-fluoro-4-[4-(thiophene-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 85041610
N-[[3-[4-[4-(5-bromothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87833738
N-[[(5S)-3-[4-[4-(2-aminoethanethioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10049961
N-[[(5S)-3-[4-[4-(3-chlorothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10075151
N-[[(5S)-3-[4-[4-(cyclopropanecarbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10388325
N-[[(5S)-3-[3-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 142669207
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
tert-butyl 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 89302584
N-[[3-[4-[4-(2-aminosulfanylacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87832819
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
N-[[(5S)-3-[4-(4-ethanethioylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 10180722
N-[[(5S)-3-[3-fluoro-4-(2-hydroxythiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87892882

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-(thiophene-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-(thiophene-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 10322845) is N-[[(5S)-3-[3-fluoro-4-[4-(thiophene-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[4-(thiophene-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[4-(thiophene-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is CC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=S)c4ccsc4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-(thiophene-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The InChIKey is RWTDVWBSOYRIJR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23FN4O2S3/c1-14(29)23-11-17-12-26(21(27)28-17)16-2-3-19(18(22)10-16)24-5-7-25(8-6-24)20(30)15-4-9-31-13-15/h2-4,9-10,13,17H,5-8,11-12H2,1H3,(H,23,29)/t17-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-(thiophene-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
N-[[(5S)-3-[3-fluoro-4-[4-(thiophene-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 478.64 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[4-(thiophene-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 10322845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).