N-[[3-[4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide

C19H24N4O3S — CID 22624084

IUPACN-[[3-[4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide
SMILESO=CN1CCN(c2ccc(N3CC(CNC(=S)C4CC4)OC3=O)cc2)CC1
InChIInChI=1S/C19H24N4O3S/c24-13-21-7-9-22(10-8-21)15-3-5-16(6-4-15)23-12-17(26-19(23)25)11-20-18(27)14-1-2-14/h3-6,13-14,17H,1-2,7-12H2,(H,20,27)
InChIKeyMMKOIPUNTOSLNU-UHFFFAOYSA-N
MW388.49 g/mol
LogP1.62
Rot. Bonds6

About N-[[3-[4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide

N-[[3-[4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide (PubChem CID 22624084) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-[[3-[4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide.

Molecular Properties

Compound NameN-[[3-[4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide
PubChem CID22624084
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC NameN-[[3-[4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide
SMILESO=CN1CCN(c2ccc(N3CC(CNC(=S)C4CC4)OC3=O)cc2)CC1
InChIInChI=1S/C19H24N4O3S/c24-13-21-7-9-22(10-8-21)15-3-5-16(6-4-15)23-12-17(26-19(23)25)11-20-18(27)14-1-2-14/h3-6,13-14,17H,1-2,7-12H2,(H,20,27)
InChIKeyMMKOIPUNTOSLNU-UHFFFAOYSA-N
XLogP1.62
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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
[(5S)-3-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 142669217
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-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 22140990
O-methyl N-[[(5S)-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 18713317
N-[[3-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68698825
N-[[3-[4-[4-(dimethylsulfamoyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide
CID 18619355
1-methyl-3-[[(5S)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiourea
CID 139799541
N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide
CID 18619435
2-(4-morpholin-4-ylphenyl)-N-[(2-oxo-3-phenyl-1,3-oxazolidin-5-yl)methyl]acetamide
CID 110632593
N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclohexanecarbothioamide
CID 22943569
5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10158209

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide?
The IUPAC name of N-[[3-[4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide (CID 22624084) is N-[[3-[4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide.
What is the SMILES notation for N-[[3-[4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide?
The canonical SMILES for N-[[3-[4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide is O=CN1CCN(c2ccc(N3CC(CNC(=S)C4CC4)OC3=O)cc2)CC1.
What is the InChIKey of N-[[3-[4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide?
The InChIKey is MMKOIPUNTOSLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c24-13-21-7-9-22(10-8-21)15-3-5-16(6-4-15)23-12-17(26-19(23)25)11-20-18(27)14-1-2-14/h3-6,13-14,17H,1-2,7-12H2,(H,20,27).
What are the key properties of N-[[3-[4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide?
N-[[3-[4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide has a molecular weight of 388.49 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide is sourced from PubChem (CID 22624084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).