O-methyl N-[3-[4-[4-[2-(2,3-dihydroxypropoxy)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate

C21H29FN4O7S — CID 25165334

IUPACO-methyl N-[3-[4-[4-[2-(2,3-dihydroxypropoxy)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
SMILESCOC(=S)N(C)C1CN(c2ccc(N3CCN(C(=O)COCC(O)CO)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H29FN4O7S/c1-23(21(34)31-2)19-10-26(20(30)33-19)14-3-4-17(16(22)9-14)24-5-7-25(8-6-24)18(29)13-32-12-15(28)11-27/h3-4,9,15,19,27-28H,5-8,10-13H2,1-2H3
InChIKeyBDHZDOONHZZKKL-UHFFFAOYSA-N
MW500.55 g/mol
LogP-0.01
Rot. Bonds8

About O-methyl N-[3-[4-[4-[2-(2,3-dihydroxypropoxy)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate

O-methyl N-[3-[4-[4-[2-(2,3-dihydroxypropoxy)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate (PubChem CID 25165334) has the molecular formula C21H29FN4O7S and a molecular weight of 500.55 g/mol. Its IUPAC name is O-methyl N-[3-[4-[4-[2-(2,3-dihydroxypropoxy)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate.

Molecular Properties

Compound NameO-methyl N-[3-[4-[4-[2-(2,3-dihydroxypropoxy)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
PubChem CID25165334
Molecular FormulaC21H29FN4O7S
Molecular Weight500.55 g/mol
Exact Mass500.17
IUPAC NameO-methyl N-[3-[4-[4-[2-(2,3-dihydroxypropoxy)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
SMILESCOC(=S)N(C)C1CN(c2ccc(N3CCN(C(=O)COCC(O)CO)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H29FN4O7S/c1-23(21(34)31-2)19-10-26(20(30)33-19)14-3-4-17(16(22)9-14)24-5-7-25(8-6-24)18(29)13-32-12-15(28)11-27/h3-4,9,15,19,27-28H,5-8,10-13H2,1-2H3
InChIKeyBDHZDOONHZZKKL-UHFFFAOYSA-N
XLogP-0.01
TPSA115.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-methyl N-[3-[4-[4-[2-(2,3-dihydroxypropoxy)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-methyl N-[(5S)-3-[4-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
CID 91557168
O-methyl N-[3-[3-fluoro-4-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
CID 25166508
S-methyl N-[3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
CID 25164728
2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10251711
N-[[3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylbutanethioamide
CID 18619374
[2-[4-[4-[(5S)-5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate;2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 158723477
O-methyl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbothioate
CID 89305750
3-[3-fluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-[(1-methoxyethenylamino)methyl]-1,3-oxazolidin-2-one
CID 143999520
3-[3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanamide
CID 91512763
N-[[3-[4-[4-(2-aminosulfanylacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87832819
ethyl N-[1-[4-[5-[acetyl(methyl)amino]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrolidin-3-yl]carbamate
CID 67578710
[2-[4-[4-[5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate
CID 76547544

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[3-[4-[4-[2-(2,3-dihydroxypropoxy)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate?
The IUPAC name of O-methyl N-[3-[4-[4-[2-(2,3-dihydroxypropoxy)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate (CID 25165334) is O-methyl N-[3-[4-[4-[2-(2,3-dihydroxypropoxy)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate.
What is the SMILES notation for O-methyl N-[3-[4-[4-[2-(2,3-dihydroxypropoxy)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate?
The canonical SMILES for O-methyl N-[3-[4-[4-[2-(2,3-dihydroxypropoxy)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate is COC(=S)N(C)C1CN(c2ccc(N3CCN(C(=O)COCC(O)CO)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of O-methyl N-[3-[4-[4-[2-(2,3-dihydroxypropoxy)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate?
The InChIKey is BDHZDOONHZZKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O7S/c1-23(21(34)31-2)19-10-26(20(30)33-19)14-3-4-17(16(22)9-14)24-5-7-25(8-6-24)18(29)13-32-12-15(28)11-27/h3-4,9,15,19,27-28H,5-8,10-13H2,1-2H3.
What are the key properties of O-methyl N-[3-[4-[4-[2-(2,3-dihydroxypropoxy)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate?
O-methyl N-[3-[4-[4-[2-(2,3-dihydroxypropoxy)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate has a molecular weight of 500.55 g/mol, XLogP of -0.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[3-[4-[4-[2-(2,3-dihydroxypropoxy)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate is sourced from PubChem (CID 25165334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).