[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-(morpholin-4-ylmethyl)benzoate

C31H38FN5O6S — CID 10121978

IUPAC[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-(morpholin-4-ylmethyl)benzoate
SMILESCCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)COC(=O)c4cccc(CN5CCOCC5)c4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C31H38FN5O6S/c1-2-28(44)33-18-25-20-37(31(40)43-25)24-6-7-27(26(32)17-24)35-8-10-36(11-9-35)29(38)21-42-30(39)23-5-3-4-22(16-23)19-34-12-14-41-15-13-34/h3-7,16-17,25H,2,8-15,18-21H2,1H3,(H,33,44)/t25-/m0/s1
InChIKeyKRGSXEZHJCZWAK-VWLOTQADSA-N
MW627.74 g/mol
LogP2.82
Rot. Bonds10

About [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-(morpholin-4-ylmethyl)benzoate

[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-(morpholin-4-ylmethyl)benzoate (PubChem CID 10121978) has the molecular formula C31H38FN5O6S and a molecular weight of 627.74 g/mol. Its IUPAC name is [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-(morpholin-4-ylmethyl)benzoate.

Molecular Properties

Compound Name[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-(morpholin-4-ylmethyl)benzoate
PubChem CID10121978
Molecular FormulaC31H38FN5O6S
Molecular Weight627.74 g/mol
Exact Mass627.25
IUPAC Name[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-(morpholin-4-ylmethyl)benzoate
SMILESCCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)COC(=O)c4cccc(CN5CCOCC5)c4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C31H38FN5O6S/c1-2-28(44)33-18-25-20-37(31(40)43-25)24-6-7-27(26(32)17-24)35-8-10-36(11-9-35)29(38)21-42-30(39)23-5-3-4-22(16-23)19-34-12-14-41-15-13-34/h3-7,16-17,25H,2,8-15,18-21H2,1H3,(H,33,44)/t25-/m0/s1
InChIKeyKRGSXEZHJCZWAK-VWLOTQADSA-N
XLogP2.82
TPSA103.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.74
LogP ≤ 52.82
H-Bond Donors ≤ 51
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'}

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Related Compounds

[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 10122191
[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-[(2-aminoacetyl)amino]benzoate;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate
CID 91602745
ethyl 4-[2-fluoro-4-[2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22140974
[2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate;butane-2-thione;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate
CID 158823946
N-[[(5S)-3-[4-(4-ethanethioylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 10180722
[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
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-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 90728962
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 2-phenylmethoxyacetate
CID 142653702
(2S)-2-amino-N-[[4-[4-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]propanamide
CID 87885894
[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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-(morpholin-4-ylmethyl)benzoate?
The IUPAC name of [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-(morpholin-4-ylmethyl)benzoate (CID 10121978) is [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-(morpholin-4-ylmethyl)benzoate.
What is the SMILES notation for [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-(morpholin-4-ylmethyl)benzoate?
The canonical SMILES for [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-(morpholin-4-ylmethyl)benzoate is CCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)COC(=O)c4cccc(CN5CCOCC5)c4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-(morpholin-4-ylmethyl)benzoate?
The InChIKey is KRGSXEZHJCZWAK-VWLOTQADSA-N. The full InChI is InChI=1S/C31H38FN5O6S/c1-2-28(44)33-18-25-20-37(31(40)43-25)24-6-7-27(26(32)17-24)35-8-10-36(11-9-35)29(38)21-42-30(39)23-5-3-4-22(16-23)19-34-12-14-41-15-13-34/h3-7,16-17,25H,2,8-15,18-21H2,1H3,(H,33,44)/t25-/m0/s1.
What are the key properties of [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-(morpholin-4-ylmethyl)benzoate?
[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-(morpholin-4-ylmethyl)benzoate has a molecular weight of 627.74 g/mol, XLogP of 2.82, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-(morpholin-4-ylmethyl)benzoate is sourced from PubChem (CID 10121978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).