N-[[3-[3-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide

C19H26N4O4S — CID 22624131

IUPACN-[[3-[3-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
SMILESCCC(=S)NCC1CN(c2cccc(N3CCN(C(=O)CO)CC3)c2)C(=O)O1
InChIInChI=1S/C19H26N4O4S/c1-2-17(28)20-11-16-12-23(19(26)27-16)15-5-3-4-14(10-15)21-6-8-22(9-7-21)18(25)13-24/h3-5,10,16,24H,2,6-9,11-13H2,1H3,(H,20,28)
InChIKeyYWIBXTWFJQNYSB-UHFFFAOYSA-N
MW406.51 g/mol
LogP0.98
Rot. Bonds6

About N-[[3-[3-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide

N-[[3-[3-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide (PubChem CID 22624131) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[[3-[3-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide.

Molecular Properties

Compound NameN-[[3-[3-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
PubChem CID22624131
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC NameN-[[3-[3-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
SMILESCCC(=S)NCC1CN(c2cccc(N3CCN(C(=O)CO)CC3)c2)C(=O)O1
InChIInChI=1S/C19H26N4O4S/c1-2-17(28)20-11-16-12-23(19(26)27-16)15-5-3-4-14(10-15)21-6-8-22(9-7-21)18(25)13-24/h3-5,10,16,24H,2,6-9,11-13H2,1H3,(H,20,28)
InChIKeyYWIBXTWFJQNYSB-UHFFFAOYSA-N
XLogP0.98
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylbutanethioamide
CID 18619374
N-[[(5S)-3-[4-(4-ethanethioylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 10180722
N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 22140990
ethyl 4-[2-fluoro-4-[2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22140974
N-[[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 22624115
2,2,2-trideuterio-N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 171381822
N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclohexanecarbothioamide
CID 22943569
[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-(morpholin-4-ylmethyl)benzoate
CID 10121978
[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 10122191
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23658431
[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-[(2-aminoacetyl)amino]benzoate;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate
CID 91602745
[2-[4-[4-[(5S)-5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate;2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 158723477

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide?
The IUPAC name of N-[[3-[3-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide (CID 22624131) is N-[[3-[3-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide.
What is the SMILES notation for N-[[3-[3-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide?
The canonical SMILES for N-[[3-[3-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide is CCC(=S)NCC1CN(c2cccc(N3CCN(C(=O)CO)CC3)c2)C(=O)O1.
What is the InChIKey of N-[[3-[3-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide?
The InChIKey is YWIBXTWFJQNYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-2-17(28)20-11-16-12-23(19(26)27-16)15-5-3-4-14(10-15)21-6-8-22(9-7-21)18(25)13-24/h3-5,10,16,24H,2,6-9,11-13H2,1H3,(H,20,28).
What are the key properties of N-[[3-[3-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide?
N-[[3-[3-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide has a molecular weight of 406.51 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide is sourced from PubChem (CID 22624131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).