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

C20H22FN5O3S2 — CID 87833126

IUPACN-[[3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NCC1CN(c2ccc(N3CCN(C(=S)c4cnco4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H22FN5O3S2/c1-13(30)23-9-15-11-26(20(27)29-15)14-2-3-17(16(21)8-14)24-4-6-25(7-5-24)19(31)18-10-22-12-28-18/h2-3,8,10,12,15H,4-7,9,11H2,1H3,(H,23,30)
InChIKeyVOKJNEYTLNIUQF-UHFFFAOYSA-N
MW463.56 g/mol
LogP2.57
Rot. Bonds5

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

N-[[3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 87833126) has the molecular formula C20H22FN5O3S2 and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

Compound NameN-[[3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
PubChem CID87833126
Molecular FormulaC20H22FN5O3S2
Molecular Weight463.56 g/mol
Exact Mass463.11
IUPAC NameN-[[3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NCC1CN(c2ccc(N3CCN(C(=S)c4cnco4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H22FN5O3S2/c1-13(30)23-9-15-11-26(20(27)29-15)14-2-3-17(16(21)8-14)24-4-6-25(7-5-24)19(31)18-10-22-12-28-18/h2-3,8,10,12,15H,4-7,9,11H2,1H3,(H,23,30)
InChIKeyVOKJNEYTLNIUQF-UHFFFAOYSA-N
XLogP2.57
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(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-[[(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-[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
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-[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-(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-ethanethioylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 10180722
N-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10195670

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The IUPAC name of 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) is N-[[3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.
What is the SMILES notation for N-[[3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The canonical SMILES for N-[[3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is CC(=S)NCC1CN(c2ccc(N3CCN(C(=S)c4cnco4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The InChIKey is VOKJNEYTLNIUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3S2/c1-13(30)23-9-15-11-26(20(27)29-15)14-2-3-17(16(21)8-14)24-4-6-25(7-5-24)19(31)18-10-22-12-28-18/h2-3,8,10,12,15H,4-7,9,11H2,1H3,(H,23,30).
What are the key properties of N-[[3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
N-[[3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 463.56 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 87833126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).