2-cyclobutyl-N-[[3-[3-fluoro-4-(4-sulfamoylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

C20H28FN5O4S2 — CID 18619467

IUPAC2-cyclobutyl-N-[[3-[3-fluoro-4-(4-sulfamoylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESNS(=O)(=O)N1CCN(c2ccc(N3CC(CNC(=S)CC4CCC4)OC3=O)cc2F)CC1
InChIInChI=1S/C20H28FN5O4S2/c21-17-11-15(4-5-18(17)24-6-8-25(9-7-24)32(22,28)29)26-13-16(30-20(26)27)12-23-19(31)10-14-2-1-3-14/h4-5,11,14,16H,1-3,6-10,12-13H2,(H,23,31)(H2,22,28,29)
InChIKeyMKHBDCKHAHKRCA-UHFFFAOYSA-N
MW485.61 g/mol
LogP1.58
Rot. Bonds7

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

2-cyclobutyl-N-[[3-[3-fluoro-4-(4-sulfamoylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 18619467) has the molecular formula C20H28FN5O4S2 and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-cyclobutyl-N-[[3-[3-fluoro-4-(4-sulfamoylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

Compound Name2-cyclobutyl-N-[[3-[3-fluoro-4-(4-sulfamoylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
PubChem CID18619467
Molecular FormulaC20H28FN5O4S2
Molecular Weight485.61 g/mol
Exact Mass485.16
IUPAC Name2-cyclobutyl-N-[[3-[3-fluoro-4-(4-sulfamoylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESNS(=O)(=O)N1CCN(c2ccc(N3CC(CNC(=S)CC4CCC4)OC3=O)cc2F)CC1
InChIInChI=1S/C20H28FN5O4S2/c21-17-11-15(4-5-18(17)24-6-8-25(9-7-24)32(22,28)29)26-13-16(30-20(26)27)12-23-19(31)10-14-2-1-3-14/h4-5,11,14,16H,1-3,6-10,12-13H2,(H,23,31)(H2,22,28,29)
InChIKeyMKHBDCKHAHKRCA-UHFFFAOYSA-N
XLogP1.58
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 51.58
H-Bond Donors ≤ 52
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'}

Analyze 2-cyclobutyl-N-[[3-[3-fluoro-4-(4-sulfamoylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide with MolForge

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Related Compounds

N-[[3-[4-[4-(dimethylsulfamoyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide
CID 18619355
[(5S)-3-[4-(4-ethylpiperidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 10762343
N-[[(5S)-3-[4-(4-ethanethioylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 10180722
ethyl 4-[2-fluoro-4-[2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22140974
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-[3-fluoro-4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide
CID 22141110
N-[[3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylbutanethioamide
CID 22140937
1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 139799553
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
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-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide
CID 18619435

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-N-[[3-[3-fluoro-4-(4-sulfamoylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The IUPAC name of 2-cyclobutyl-N-[[3-[3-fluoro-4-(4-sulfamoylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 18619467) is 2-cyclobutyl-N-[[3-[3-fluoro-4-(4-sulfamoylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.
What is the SMILES notation for 2-cyclobutyl-N-[[3-[3-fluoro-4-(4-sulfamoylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The canonical SMILES for 2-cyclobutyl-N-[[3-[3-fluoro-4-(4-sulfamoylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is NS(=O)(=O)N1CCN(c2ccc(N3CC(CNC(=S)CC4CCC4)OC3=O)cc2F)CC1.
What is the InChIKey of 2-cyclobutyl-N-[[3-[3-fluoro-4-(4-sulfamoylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The InChIKey is MKHBDCKHAHKRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O4S2/c21-17-11-15(4-5-18(17)24-6-8-25(9-7-24)32(22,28)29)26-13-16(30-20(26)27)12-23-19(31)10-14-2-1-3-14/h4-5,11,14,16H,1-3,6-10,12-13H2,(H,23,31)(H2,22,28,29).
What are the key properties of 2-cyclobutyl-N-[[3-[3-fluoro-4-(4-sulfamoylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
2-cyclobutyl-N-[[3-[3-fluoro-4-(4-sulfamoylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 485.61 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-N-[[3-[3-fluoro-4-(4-sulfamoylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 18619467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).