N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide

C20H26FN3O2S2 — CID 18619435

IUPACN-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide
SMILESO=C1OC(CNC(=S)C2CCCC2)CN1c1ccc(N2CCSCC2)c(F)c1
InChIInChI=1S/C20H26FN3O2S2/c21-17-11-15(5-6-18(17)23-7-9-28-10-8-23)24-13-16(26-20(24)25)12-22-19(27)14-3-1-2-4-14/h5-6,11,14,16H,1-4,7-10,12-13H2,(H,22,27)
InChIKeyLRNRBJCQBFDJMN-UHFFFAOYSA-N
MW423.58 g/mol
LogP3.81
Rot. Bonds5

About N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide

N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide (PubChem CID 18619435) has the molecular formula C20H26FN3O2S2 and a molecular weight of 423.58 g/mol. Its IUPAC name is N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide.

Molecular Properties

Compound NameN-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide
PubChem CID18619435
Molecular FormulaC20H26FN3O2S2
Molecular Weight423.58 g/mol
Exact Mass423.15
IUPAC NameN-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide
SMILESO=C1OC(CNC(=S)C2CCCC2)CN1c1ccc(N2CCSCC2)c(F)c1
InChIInChI=1S/C20H26FN3O2S2/c21-17-11-15(5-6-18(17)23-7-9-28-10-8-23)24-13-16(26-20(24)25)12-22-19(27)14-3-1-2-4-14/h5-6,11,14,16H,1-4,7-10,12-13H2,(H,22,27)
InChIKeyLRNRBJCQBFDJMN-UHFFFAOYSA-N
XLogP3.81
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
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-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]butanethioamide
CID 22624094
N-[[3-[4-[4-(dimethylsulfamoyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide
CID 18619355
N-[[3-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126483722
3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 54334011
1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 139799553
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-2-one
CID 10806051
N-[[(5S)-3-[3-fluoro-4-(2-hydroxythiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87892882
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
N-[[(5S)-3-[4-[4-(cyclopropanecarbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10388325
5-[[[(Z)-2-aminoethenyl]amino]methyl]-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one
CID 126496109

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide?
The IUPAC name of N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide (CID 18619435) is N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide.
What is the SMILES notation for N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide?
The canonical SMILES for N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide is O=C1OC(CNC(=S)C2CCCC2)CN1c1ccc(N2CCSCC2)c(F)c1.
What is the InChIKey of N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide?
The InChIKey is LRNRBJCQBFDJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2S2/c21-17-11-15(5-6-18(17)23-7-9-28-10-8-23)24-13-16(26-20(24)25)12-22-19(27)14-3-1-2-4-14/h5-6,11,14,16H,1-4,7-10,12-13H2,(H,22,27).
What are the key properties of N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide?
N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide has a molecular weight of 423.58 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide is sourced from PubChem (CID 18619435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).