[carbamothioyl-[[3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino] 4-[(dimethylamino)methyl]benzoate

C27H33FN6O6S — CID 174457989

IUPAC[carbamothioyl-[[3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino] 4-[(dimethylamino)methyl]benzoate
SMILESCN(C)Cc1ccc(C(=O)ON(CC2CN(c3ccc(N4CCN(C(=O)CO)CC4)c(F)c3)C(=O)O2)C(N)=S)cc1
InChIInChI=1S/C27H33FN6O6S/c1-30(2)14-18-3-5-19(6-4-18)25(37)40-34(26(29)41)16-21-15-33(27(38)39-21)20-7-8-23(22(28)13-20)31-9-11-32(12-10-31)24(36)17-35/h3-8,13,21,35H,9-12,14-17H2,1-2H3,(H2,29,41)
InChIKeyUJHUEWYQRIWIAC-UHFFFAOYSA-N
MW588.66 g/mol
LogP1.17
Rot. Bonds8

About [carbamothioyl-[[3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino] 4-[(dimethylamino)methyl]benzoate

[carbamothioyl-[[3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino] 4-[(dimethylamino)methyl]benzoate (PubChem CID 174457989) has the molecular formula C27H33FN6O6S and a molecular weight of 588.66 g/mol. Its IUPAC name is [carbamothioyl-[[3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino] 4-[(dimethylamino)methyl]benzoate.

Molecular Properties

Compound Name[carbamothioyl-[[3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino] 4-[(dimethylamino)methyl]benzoate
PubChem CID174457989
Molecular FormulaC27H33FN6O6S
Molecular Weight588.66 g/mol
Exact Mass588.22
IUPAC Name[carbamothioyl-[[3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino] 4-[(dimethylamino)methyl]benzoate
SMILESCN(C)Cc1ccc(C(=O)ON(CC2CN(c3ccc(N4CCN(C(=O)CO)CC4)c(F)c3)C(=O)O2)C(N)=S)cc1
InChIInChI=1S/C27H33FN6O6S/c1-30(2)14-18-3-5-19(6-4-18)25(37)40-34(26(29)41)16-21-15-33(27(38)39-21)20-7-8-23(22(28)13-20)31-9-11-32(12-10-31)24(36)17-35/h3-8,13,21,35H,9-12,14-17H2,1-2H3,(H2,29,41)
InChIKeyUJHUEWYQRIWIAC-UHFFFAOYSA-N
XLogP1.17
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.66
LogP ≤ 51.17
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-(chloromethyl)benzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-[(dimethylamino)methyl]benzoate
CID 91225096
[2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 90728962
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
2,2,2-trideuterio-N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 171381822
N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclohexanecarbothioamide
CID 22943569
tert-butyl N-[[(5S)-3-[4-[4-[4-[4-[(dimethylamino)methyl]phenyl]-4-hydroxybutanoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 142898142
N-[[3-[4-[4-(2-aminosulfanylacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87832819
[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminobenzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminoperoxybenzoate
CID 91290015
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23658431
N-[[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]-2-amino-N-methylacetamide
CID 10077248
5-(aminomethyl)-3-[3-fluoro-4-[4-(2-methylsulfinylacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 59975096

Frequently Asked Questions

What is the IUPAC name of [carbamothioyl-[[3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino] 4-[(dimethylamino)methyl]benzoate?
The IUPAC name of [carbamothioyl-[[3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino] 4-[(dimethylamino)methyl]benzoate (CID 174457989) is [carbamothioyl-[[3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino] 4-[(dimethylamino)methyl]benzoate.
What is the SMILES notation for [carbamothioyl-[[3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino] 4-[(dimethylamino)methyl]benzoate?
The canonical SMILES for [carbamothioyl-[[3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino] 4-[(dimethylamino)methyl]benzoate is CN(C)Cc1ccc(C(=O)ON(CC2CN(c3ccc(N4CCN(C(=O)CO)CC4)c(F)c3)C(=O)O2)C(N)=S)cc1.
What is the InChIKey of [carbamothioyl-[[3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino] 4-[(dimethylamino)methyl]benzoate?
The InChIKey is UJHUEWYQRIWIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O6S/c1-30(2)14-18-3-5-19(6-4-18)25(37)40-34(26(29)41)16-21-15-33(27(38)39-21)20-7-8-23(22(28)13-20)31-9-11-32(12-10-31)24(36)17-35/h3-8,13,21,35H,9-12,14-17H2,1-2H3,(H2,29,41).
What are the key properties of [carbamothioyl-[[3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino] 4-[(dimethylamino)methyl]benzoate?
[carbamothioyl-[[3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino] 4-[(dimethylamino)methyl]benzoate has a molecular weight of 588.66 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [carbamothioyl-[[3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino] 4-[(dimethylamino)methyl]benzoate is sourced from PubChem (CID 174457989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).