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

C19H29N5O4S2 — CID 22141036

IUPAC2-methyl-N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
SMILESCNS(=O)(=O)N1CCN(c2ccc(N3CC(CNC(=S)C(C)C)OC3=O)cc2)CC1
InChIInChI=1S/C19H29N5O4S2/c1-14(2)18(29)21-12-17-13-24(19(25)28-17)16-6-4-15(5-7-16)22-8-10-23(11-9-22)30(26,27)20-3/h4-7,14,17,20H,8-13H2,1-3H3,(H,21,29)
InChIKeyWZEQCBOPNGOKAC-UHFFFAOYSA-N
MW455.61 g/mol
LogP1.17
Rot. Bonds7

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

2-methyl-N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide (PubChem CID 22141036) has the molecular formula C19H29N5O4S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 2-methyl-N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide.

Molecular Properties

Compound Name2-methyl-N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
PubChem CID22141036
Molecular FormulaC19H29N5O4S2
Molecular Weight455.61 g/mol
Exact Mass455.17
IUPAC Name2-methyl-N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
SMILESCNS(=O)(=O)N1CCN(c2ccc(N3CC(CNC(=S)C(C)C)OC3=O)cc2)CC1
InChIInChI=1S/C19H29N5O4S2/c1-14(2)18(29)21-12-17-13-24(19(25)28-17)16-6-4-15(5-7-16)22-8-10-23(11-9-22)30(26,27)20-3/h4-7,14,17,20H,8-13H2,1-3H3,(H,21,29)
InChIKeyWZEQCBOPNGOKAC-UHFFFAOYSA-N
XLogP1.17
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 51.17
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-[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-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 22140990
N-[[3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide
CID 18619342
N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide
CID 22140955
N-[[3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide
CID 18619390
N-[[(5S)-3-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 10320008
1-methyl-3-[[(5S)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiourea
CID 139799541
[(5S)-3-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 142669217
2-methyl-N-[[3-(4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
CID 16920545
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-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68698825
1-methyl-3-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiourea
CID 10291524

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide?
The IUPAC name of 2-methyl-N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide (CID 22141036) is 2-methyl-N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide.
What is the SMILES notation for 2-methyl-N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide?
The canonical SMILES for 2-methyl-N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide is CNS(=O)(=O)N1CCN(c2ccc(N3CC(CNC(=S)C(C)C)OC3=O)cc2)CC1.
What is the InChIKey of 2-methyl-N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide?
The InChIKey is WZEQCBOPNGOKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O4S2/c1-14(2)18(29)21-12-17-13-24(19(25)28-17)16-6-4-15(5-7-16)22-8-10-23(11-9-22)30(26,27)20-3/h4-7,14,17,20H,8-13H2,1-3H3,(H,21,29).
What are the key properties of 2-methyl-N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide?
2-methyl-N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide has a molecular weight of 455.61 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-[4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide is sourced from PubChem (CID 22141036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).