[(5R)-3-[4-[4-[cyano(1,3-thiazol-2-yl)methyl]piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

C21H23FN4O5S2 — CID 89259788

IUPAC[(5R)-3-[4-[4-[cyano(1,3-thiazol-2-yl)methyl]piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CN(c2ccc(N3CCC(C(C#N)c4nccs4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H23FN4O5S2/c1-33(28,29)30-13-16-12-26(21(27)31-16)15-2-3-19(18(22)10-15)25-7-4-14(5-8-25)17(11-23)20-24-6-9-32-20/h2-3,6,9-10,14,16-17H,4-5,7-8,12-13H2,1H3/t16-,17?/m1/s1
InChIKeyLAQNGMOJAAWBTN-TZHYSIJRSA-N
MW494.57 g/mol
LogP3.11
Rot. Bonds7

About [(5R)-3-[4-[4-[cyano(1,3-thiazol-2-yl)methyl]piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

[(5R)-3-[4-[4-[cyano(1,3-thiazol-2-yl)methyl]piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (PubChem CID 89259788) has the molecular formula C21H23FN4O5S2 and a molecular weight of 494.57 g/mol. Its IUPAC name is [(5R)-3-[4-[4-[cyano(1,3-thiazol-2-yl)methyl]piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(5R)-3-[4-[4-[cyano(1,3-thiazol-2-yl)methyl]piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
PubChem CID89259788
Molecular FormulaC21H23FN4O5S2
Molecular Weight494.57 g/mol
Exact Mass494.11
IUPAC Name[(5R)-3-[4-[4-[cyano(1,3-thiazol-2-yl)methyl]piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CN(c2ccc(N3CCC(C(C#N)c4nccs4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H23FN4O5S2/c1-33(28,29)30-13-16-12-26(21(27)31-16)15-2-3-19(18(22)10-15)25-7-4-14(5-8-25)17(11-23)20-24-6-9-32-20/h2-3,6,9-10,14,16-17H,4-5,7-8,12-13H2,1H3/t16-,17?/m1/s1
InChIKeyLAQNGMOJAAWBTN-TZHYSIJRSA-N
XLogP3.11
TPSA112.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(5R)-3-[4-[4-[cyano(1,3-thiazol-2-yl)methyl]piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate with MolForge

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Related Compounds

2-[1-[2-fluoro-4-[(5R)-5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-4-yl]-2-isocyanoacetic acid
CID 59754049
[(5R)-3-[4-[4-(2-amino-1-cyano-2-oxoethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl prop-1-ene-2-sulfonate
CID 163916031
[(5R)-3-[3-fluoro-4-[4-fluoro-4-(methylsulfonyloxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 90160088
[(5R)-3-(4-acetyl-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 154776170
[(5R)-3-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 10760653
tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 21462626
[(5R)-3-[4-(6,6-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 59754043
[3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 72659431
[3-[3-fluoro-4-[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 18783918
[(5R)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 11661419
[3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 14368941
[(5R)-3-(3,5-difluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 25133625

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-[4-[4-[cyano(1,3-thiazol-2-yl)methyl]piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The IUPAC name of [(5R)-3-[4-[4-[cyano(1,3-thiazol-2-yl)methyl]piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (CID 89259788) is [(5R)-3-[4-[4-[cyano(1,3-thiazol-2-yl)methyl]piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.
What is the SMILES notation for [(5R)-3-[4-[4-[cyano(1,3-thiazol-2-yl)methyl]piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The canonical SMILES for [(5R)-3-[4-[4-[cyano(1,3-thiazol-2-yl)methyl]piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@H]1CN(c2ccc(N3CCC(C(C#N)c4nccs4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of [(5R)-3-[4-[4-[cyano(1,3-thiazol-2-yl)methyl]piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The InChIKey is LAQNGMOJAAWBTN-TZHYSIJRSA-N. The full InChI is InChI=1S/C21H23FN4O5S2/c1-33(28,29)30-13-16-12-26(21(27)31-16)15-2-3-19(18(22)10-15)25-7-4-14(5-8-25)17(11-23)20-24-6-9-32-20/h2-3,6,9-10,14,16-17H,4-5,7-8,12-13H2,1H3/t16-,17?/m1/s1.
What are the key properties of [(5R)-3-[4-[4-[cyano(1,3-thiazol-2-yl)methyl]piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
[(5R)-3-[4-[4-[cyano(1,3-thiazol-2-yl)methyl]piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate has a molecular weight of 494.57 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-[4-[4-[cyano(1,3-thiazol-2-yl)methyl]piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is sourced from PubChem (CID 89259788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).