N-[[3-[3-fluoro-4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide

C19H28FN5O4S2 — CID 22141110

IUPACN-[[3-[3-fluoro-4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide
SMILESCNS(=O)(=O)N1CCN(c2ccc(N3CC(CNC(=S)C(C)C)OC3=O)cc2F)CC1
InChIInChI=1S/C19H28FN5O4S2/c1-13(2)18(30)22-11-15-12-25(19(26)29-15)14-4-5-17(16(20)10-14)23-6-8-24(9-7-23)31(27,28)21-3/h4-5,10,13,15,21H,6-9,11-12H2,1-3H3,(H,22,30)
InChIKeyDYXPJFMFEIGVHM-UHFFFAOYSA-N
MW473.60 g/mol
LogP1.31
Rot. Bonds7

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

N-[[3-[3-fluoro-4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide (PubChem CID 22141110) has the molecular formula C19H28FN5O4S2 and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide.

Molecular Properties

Compound NameN-[[3-[3-fluoro-4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide
PubChem CID22141110
Molecular FormulaC19H28FN5O4S2
Molecular Weight473.60 g/mol
Exact Mass473.16
IUPAC NameN-[[3-[3-fluoro-4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide
SMILESCNS(=O)(=O)N1CCN(c2ccc(N3CC(CNC(=S)C(C)C)OC3=O)cc2F)CC1
InChIInChI=1S/C19H28FN5O4S2/c1-13(2)18(30)22-11-15-12-25(19(26)29-15)14-4-5-17(16(20)10-14)23-6-8-24(9-7-23)31(27,28)21-3/h4-5,10,13,15,21H,6-9,11-12H2,1-3H3,(H,22,30)
InChIKeyDYXPJFMFEIGVHM-UHFFFAOYSA-N
XLogP1.31
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 51.31
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'}

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Related Compounds

2-methyl-N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 22141036
N-[[3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylbutanethioamide
CID 22140937
ethyl 4-[2-fluoro-4-[5-[(2-methylbutanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22141020
N-[[(5S)-3-[3-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 142669207
O-methyl N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 18713323
N-[[(5S)-3-[4-[4-(2-aminopropanethioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10251719
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-[[3-[4-[4-(dimethylsulfamoyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide
CID 18619355
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-[[(5S)-3-[4-[4-(cyclopropanecarbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10388325

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide?
The IUPAC name of N-[[3-[3-fluoro-4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide (CID 22141110) is N-[[3-[3-fluoro-4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide.
What is the SMILES notation for N-[[3-[3-fluoro-4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide?
The canonical SMILES for N-[[3-[3-fluoro-4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide is CNS(=O)(=O)N1CCN(c2ccc(N3CC(CNC(=S)C(C)C)OC3=O)cc2F)CC1.
What is the InChIKey of N-[[3-[3-fluoro-4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide?
The InChIKey is DYXPJFMFEIGVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5O4S2/c1-13(2)18(30)22-11-15-12-25(19(26)29-15)14-4-5-17(16(20)10-14)23-6-8-24(9-7-23)31(27,28)21-3/h4-5,10,13,15,21H,6-9,11-12H2,1-3H3,(H,22,30).
What are the key properties of N-[[3-[3-fluoro-4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide?
N-[[3-[3-fluoro-4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide has a molecular weight of 473.60 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-fluoro-4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide is sourced from PubChem (CID 22141110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).