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

C21H22ClFN4O2S3 — CID 10075151

IUPACN-[[(5S)-3-[4-[4-(3-chlorothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=S)c4sccc4Cl)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H22ClFN4O2S3/c1-13(30)24-11-15-12-27(21(28)29-15)14-2-3-18(17(23)10-14)25-5-7-26(8-6-25)20(31)19-16(22)4-9-32-19/h2-4,9-10,15H,5-8,11-12H2,1H3,(H,24,30)/t15-/m0/s1
InChIKeyGLRDEKYOTWWSNR-HNNXBMFYSA-N
MW513.09 g/mol
LogP4.30
Rot. Bonds5

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

N-[[(5S)-3-[4-[4-(3-chlorothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 10075151) has the molecular formula C21H22ClFN4O2S3 and a molecular weight of 513.09 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-(3-chlorothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[4-(3-chlorothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
PubChem CID10075151
Molecular FormulaC21H22ClFN4O2S3
Molecular Weight513.09 g/mol
Exact Mass512.06
IUPAC NameN-[[(5S)-3-[4-[4-(3-chlorothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=S)c4sccc4Cl)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H22ClFN4O2S3/c1-13(30)24-11-15-12-27(21(28)29-15)14-2-3-18(17(23)10-14)25-5-7-26(8-6-25)20(31)19-16(22)4-9-32-19/h2-4,9-10,15H,5-8,11-12H2,1H3,(H,24,30)/t15-/m0/s1
InChIKeyGLRDEKYOTWWSNR-HNNXBMFYSA-N
XLogP4.30
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.09
LogP ≤ 54.30
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-[[(5S)-3-[4-[4-(3-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58862053
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
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-[[(5S)-3-[4-[4-(cyclopropanecarbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10388325
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-[3-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 142669207
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-(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

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-(3-chlorothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The IUPAC name of 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) is N-[[(5S)-3-[4-[4-(3-chlorothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.
What is the SMILES notation for N-[[(5S)-3-[4-[4-(3-chlorothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The canonical SMILES for N-[[(5S)-3-[4-[4-(3-chlorothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is CC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=S)c4sccc4Cl)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[4-(3-chlorothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The InChIKey is GLRDEKYOTWWSNR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2S3/c1-13(30)24-11-15-12-27(21(28)29-15)14-2-3-18(17(23)10-14)25-5-7-26(8-6-25)20(31)19-16(22)4-9-32-19/h2-4,9-10,15H,5-8,11-12H2,1H3,(H,24,30)/t15-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[4-(3-chlorothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
N-[[(5S)-3-[4-[4-(3-chlorothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 513.09 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[4-(3-chlorothiophene-2-carbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 10075151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).