N-[[(5S)-3-[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

C19H26FN3O3S — CID 101338166

IUPACN-[[(5S)-3-[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NC[C@H]1CN(c2ccc(OCCN3CCCCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H26FN3O3S/c1-14(27)21-12-16-13-23(19(24)26-16)15-5-6-18(17(20)11-15)25-10-9-22-7-3-2-4-8-22/h5-6,11,16H,2-4,7-10,12-13H2,1H3,(H,21,27)/t16-/m0/s1
InChIKeyQYFQZKFNKLNHCF-INIZCTEOSA-N
MW395.50 g/mol
LogP2.95
Rot. Bonds7

About N-[[(5S)-3-[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

N-[[(5S)-3-[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 101338166) has the molecular formula C19H26FN3O3S and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
PubChem CID101338166
Molecular FormulaC19H26FN3O3S
Molecular Weight395.50 g/mol
Exact Mass395.17
IUPAC NameN-[[(5S)-3-[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NC[C@H]1CN(c2ccc(OCCN3CCCCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H26FN3O3S/c1-14(27)21-12-16-13-23(19(24)26-16)15-5-6-18(17(20)11-15)25-10-9-22-7-3-2-4-8-22/h5-6,11,16H,2-4,7-10,12-13H2,1H3,(H,21,27)/t16-/m0/s1
InChIKeyQYFQZKFNKLNHCF-INIZCTEOSA-N
XLogP2.95
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-methyl N-[[(5S)-3-[3-fluoro-4-(2-thiomorpholin-4-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 10048277
N-[[3-[3-fluoro-4-(2-piperazin-1-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58003518
[(5S)-3-[4-[4-(dimethylamino)butoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 139799526
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
1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 139799553
N-[[(5S)-3-[4-[4-(cyclopropanecarbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10388325
N-[[(5S)-3-[3-fluoro-4-(2-sulfanylidene-1,3-oxazolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 58619730
N-[[(5S)-3-[3-fluoro-4-(2-hydroxythiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87892882
N-[[3-[3-fluoro-4-(2-oxo-3-phenylimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 22181722
N-[[(5S)-3-[3-fluoro-4-[methyl-[(2,4,6-trifluorophenyl)methyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 11189918
tert-butyl 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 89302584

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 101338166) is N-[[(5S)-3-[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is CC(=S)NC[C@H]1CN(c2ccc(OCCN3CCCCC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The InChIKey is QYFQZKFNKLNHCF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26FN3O3S/c1-14(27)21-12-16-13-23(19(24)26-16)15-5-6-18(17(20)11-15)25-10-9-22-7-3-2-4-8-22/h5-6,11,16H,2-4,7-10,12-13H2,1H3,(H,21,27)/t16-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
N-[[(5S)-3-[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 395.50 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 101338166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).