1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea

C17H23FN4O2S — CID 139799553

IUPAC1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
SMILESCNC(=S)NC[C@H]1CN(c2ccc(N3CCCCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H23FN4O2S/c1-19-16(25)20-10-13-11-22(17(23)24-13)12-5-6-15(14(18)9-12)21-7-3-2-4-8-21/h5-6,9,13H,2-4,7-8,10-11H2,1H3,(H2,19,20,25)/t13-/m0/s1
InChIKeyAWRMODGXETZNHI-ZDUSSCGKSA-N
MW366.46 g/mol
LogP2.24
Rot. Bonds4

About 1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea

1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea (PubChem CID 139799553) has the molecular formula C17H23FN4O2S and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
PubChem CID139799553
Molecular FormulaC17H23FN4O2S
Molecular Weight366.46 g/mol
Exact Mass366.15
IUPAC Name1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
SMILESCNC(=S)NC[C@H]1CN(c2ccc(N3CCCCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H23FN4O2S/c1-19-16(25)20-10-13-11-22(17(23)24-13)12-5-6-15(14(18)9-12)21-7-3-2-4-8-21/h5-6,9,13H,2-4,7-8,10-11H2,1H3,(H2,19,20,25)/t13-/m0/s1
InChIKeyAWRMODGXETZNHI-ZDUSSCGKSA-N
XLogP2.24
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 21187491
1-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 139799574
N-[[(5S)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioyl]benzamide
CID 10575194
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
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-[[(5S)-3-[4-[4-(cyclopropanecarbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10388325
N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide
CID 18619435
N-[[3-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126483722
N-[[(5S)-3-[4-(1-ethanethioyl-2-methyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 90243643
N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclohexanecarbothioamide
CID 22943569
N-[[(5S)-3-[4-[4-(2-aminoethanethioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10049961
[(5S)-3-[4-(4-ethylpiperidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 10762343

Frequently Asked Questions

What is the IUPAC name of 1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea?
The IUPAC name of 1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea (CID 139799553) is 1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea.
What is the SMILES notation for 1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea?
The canonical SMILES for 1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea is CNC(=S)NC[C@H]1CN(c2ccc(N3CCCCC3)c(F)c2)C(=O)O1.
What is the InChIKey of 1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea?
The InChIKey is AWRMODGXETZNHI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23FN4O2S/c1-19-16(25)20-10-13-11-22(17(23)24-13)12-5-6-15(14(18)9-12)21-7-3-2-4-8-21/h5-6,9,13H,2-4,7-8,10-11H2,1H3,(H2,19,20,25)/t13-/m0/s1.
What are the key properties of 1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea?
1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea has a molecular weight of 366.46 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea is sourced from PubChem (CID 139799553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).