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

C18H27N5O4S2 — CID 22140990

IUPACN-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
SMILESCCC(=S)NCC1CN(c2ccc(N3CCN(S(=O)(=O)NC)CC3)cc2)C(=O)O1
InChIInChI=1S/C18H27N5O4S2/c1-3-17(28)20-12-16-13-23(18(24)27-16)15-6-4-14(5-7-15)21-8-10-22(11-9-21)29(25,26)19-2/h4-7,16,19H,3,8-13H2,1-2H3,(H,20,28)
InChIKeyJUCTYWZLFVBBKK-UHFFFAOYSA-N
MW441.58 g/mol
LogP0.93
Rot. Bonds7

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

N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide (PubChem CID 22140990) has the molecular formula C18H27N5O4S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide.

Molecular Properties

Compound NameN-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
PubChem CID22140990
Molecular FormulaC18H27N5O4S2
Molecular Weight441.58 g/mol
Exact Mass441.15
IUPAC NameN-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
SMILESCCC(=S)NCC1CN(c2ccc(N3CCN(S(=O)(=O)NC)CC3)cc2)C(=O)O1
InChIInChI=1S/C18H27N5O4S2/c1-3-17(28)20-12-16-13-23(18(24)27-16)15-6-4-14(5-7-15)21-8-10-22(11-9-21)29(25,26)19-2/h4-7,16,19H,3,8-13H2,1-2H3,(H,20,28)
InChIKeyJUCTYWZLFVBBKK-UHFFFAOYSA-N
XLogP0.93
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 50.93
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

N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide
CID 22140955
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-(2-fluoroethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 22624115
N-[[3-[4-(4-ethylsulfonylpiperazin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 22140975
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-[3-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 22624131
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-(cyanomethylsulfonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide
CID 18619342
1-methyl-3-[[(5S)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiourea
CID 139799541
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-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide
CID 22624084
[(5S)-3-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 142669217

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide?
The IUPAC name of N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide (CID 22140990) is N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide.
What is the SMILES notation for N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide?
The canonical SMILES for N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide is CCC(=S)NCC1CN(c2ccc(N3CCN(S(=O)(=O)NC)CC3)cc2)C(=O)O1.
What is the InChIKey of N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide?
The InChIKey is JUCTYWZLFVBBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O4S2/c1-3-17(28)20-12-16-13-23(18(24)27-16)15-6-4-14(5-7-15)21-8-10-22(11-9-21)29(25,26)19-2/h4-7,16,19H,3,8-13H2,1-2H3,(H,20,28).
What are the key properties of N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide?
N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide has a molecular weight of 441.58 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide is sourced from PubChem (CID 22140990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).