O-methyl N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate

C18H22FN5O5S2 — CID 18713323

IUPACO-methyl N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
SMILESCOC(=S)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)CC#N)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H22FN5O5S2/c1-28-17(30)21-11-14-12-24(18(25)29-14)13-2-3-16(15(19)10-13)22-5-7-23(8-6-22)31(26,27)9-4-20/h2-3,10,14H,5-9,11-12H2,1H3,(H,21,30)/t14-/m0/s1
InChIKeyAORQHKJNGXDUMN-AWEZNQCLSA-N
MW471.54 g/mol
LogP0.65
Rot. Bonds6

About O-methyl N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate

O-methyl N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate (PubChem CID 18713323) has the molecular formula C18H22FN5O5S2 and a molecular weight of 471.54 g/mol. Its IUPAC name is O-methyl N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
PubChem CID18713323
Molecular FormulaC18H22FN5O5S2
Molecular Weight471.54 g/mol
Exact Mass471.10
IUPAC NameO-methyl N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
SMILESCOC(=S)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)CC#N)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H22FN5O5S2/c1-28-17(30)21-11-14-12-24(18(25)29-14)13-2-3-16(15(19)10-13)22-5-7-23(8-6-22)31(26,27)9-4-20/h2-3,10,14H,5-9,11-12H2,1H3,(H,21,30)/t14-/m0/s1
InChIKeyAORQHKJNGXDUMN-AWEZNQCLSA-N
XLogP0.65
TPSA115.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-oxoethanamine oxide
CID 86585623
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
O-methyl N-[[3-[4-[4-(chloromethylsulfonyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 57479688
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-(cyanomethylsulfonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide
CID 18619342
N-[[3-[4-[4-(dimethylsulfamoyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide
CID 18619355
N-[[(5S)-3-[3-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 142669207
N-[[3-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462595
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
ethyl 4-[2-fluoro-4-[2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22140974
O-methyl N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 90959567
O-methyl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbothioate
CID 89305750

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The IUPAC name of O-methyl N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate (CID 18713323) is O-methyl N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate is COC(=S)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)CC#N)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of O-methyl N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The InChIKey is AORQHKJNGXDUMN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22FN5O5S2/c1-28-17(30)21-11-14-12-24(18(25)29-14)13-2-3-16(15(19)10-13)22-5-7-23(8-6-22)31(26,27)9-4-20/h2-3,10,14H,5-9,11-12H2,1H3,(H,21,30)/t14-/m0/s1.
What are the key properties of O-methyl N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
O-methyl N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate has a molecular weight of 471.54 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate is sourced from PubChem (CID 18713323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).