O-methyl N-[[(5S)-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate

C17H20F2N4O4S — CID 18713317

IUPACO-methyl N-[[(5S)-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
SMILESCOC(=S)NC[C@H]1CN(c2cc(F)c(N3CCN(C=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H20F2N4O4S/c1-26-16(28)20-8-12-9-23(17(25)27-12)11-6-13(18)15(14(19)7-11)22-4-2-21(10-24)3-5-22/h6-7,10,12H,2-5,8-9H2,1H3,(H,20,28)/t12-/m0/s1
InChIKeyZCEORJAAGRYLOH-LBPRGKRZSA-N
MW414.43 g/mol
LogP1.09
Rot. Bonds5

About O-methyl N-[[(5S)-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate

O-methyl N-[[(5S)-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate (PubChem CID 18713317) has the molecular formula C17H20F2N4O4S and a molecular weight of 414.43 g/mol. Its IUPAC name is O-methyl N-[[(5S)-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[(5S)-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
PubChem CID18713317
Molecular FormulaC17H20F2N4O4S
Molecular Weight414.43 g/mol
Exact Mass414.12
IUPAC NameO-methyl N-[[(5S)-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
SMILESCOC(=S)NC[C@H]1CN(c2cc(F)c(N3CCN(C=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H20F2N4O4S/c1-26-16(28)20-8-12-9-23(17(25)27-12)11-6-13(18)15(14(19)7-11)22-4-2-21(10-24)3-5-22/h6-7,10,12H,2-5,8-9H2,1H3,(H,20,28)/t12-/m0/s1
InChIKeyZCEORJAAGRYLOH-LBPRGKRZSA-N
XLogP1.09
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

O-methyl N-[[3-[4-[4-(chloromethylsulfonyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 57479688
O-methyl N-[[3-[3,5-difluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 21026269
methane;O-methyl N-[[(5S)-3-[4-[1-(2-aminoacetyl)-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 158038050
methane;O-methyl N-[[(5S)-3-[3,5-difluoro-4-(1-propanoyl-1,2,5-triazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 159929511
methane;O-methyl N-[[(5S)-3-[4-[1-[(2S)-2-amino-3-methylbutanoyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 159380340
N-[[3-[4-(4-ethylsulfonylpiperazin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 22140975
O-methyl N-[[(5S)-3-[3,5-difluoro-4-[1-(1,2-oxazol-3-ylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 25255047
N-[[3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide
CID 18619390
O-methyl N-[[3-[3-fluoro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 85140794
2-aminoethyl-(aminomethylidene)-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]azanium
CID 143963421
4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;methane;propane-2-thione
CID 159796779
O-ethyl N-[[3-[3,5-difluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate;O-ethyl N-[[(5R)-3-[3,5-difluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 161051559

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[[(5S)-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The IUPAC name of 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) is O-methyl N-[[(5S)-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[(5S)-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[(5S)-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate is COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCN(C=O)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of O-methyl N-[[(5S)-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The InChIKey is ZCEORJAAGRYLOH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20F2N4O4S/c1-26-16(28)20-8-12-9-23(17(25)27-12)11-6-13(18)15(14(19)7-11)22-4-2-21(10-24)3-5-22/h6-7,10,12H,2-5,8-9H2,1H3,(H,20,28)/t12-/m0/s1.
What are the key properties of O-methyl N-[[(5S)-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
O-methyl N-[[(5S)-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate has a molecular weight of 414.43 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[[(5S)-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate is sourced from PubChem (CID 18713317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).