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

C18H24FN3O2S2 — CID 22624094

IUPACN-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]butanethioamide
SMILESCCCC(=S)NCC1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H24FN3O2S2/c1-2-3-17(25)20-11-14-12-22(18(23)24-14)13-4-5-16(15(19)10-13)21-6-8-26-9-7-21/h4-5,10,14H,2-3,6-9,11-12H2,1H3,(H,20,25)
InChIKeyMTYUPJXHRCKNIQ-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.42
Rot. Bonds6

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

N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]butanethioamide (PubChem CID 22624094) has the molecular formula C18H24FN3O2S2 and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]butanethioamide.

Molecular Properties

Compound NameN-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]butanethioamide
PubChem CID22624094
Molecular FormulaC18H24FN3O2S2
Molecular Weight397.54 g/mol
Exact Mass397.13
IUPAC NameN-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]butanethioamide
SMILESCCCC(=S)NCC1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H24FN3O2S2/c1-2-3-17(25)20-11-14-12-22(18(23)24-14)13-4-5-16(15(19)10-13)21-6-8-26-9-7-21/h4-5,10,14H,2-3,6-9,11-12H2,1H3,(H,20,25)
InChIKeyMTYUPJXHRCKNIQ-UHFFFAOYSA-N
XLogP3.42
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.42
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-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide
CID 18619435
N-[[(5S)-3-[4-(4-ethanethioylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 10180722
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
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
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58372627
ethyl 4-[2-fluoro-4-[2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22140974
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-2-one
CID 10806051
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-[[3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylbutanethioamide
CID 22140937

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]butanethioamide?
The IUPAC name of N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]butanethioamide (CID 22624094) is N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]butanethioamide.
What is the SMILES notation for N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]butanethioamide?
The canonical SMILES for N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]butanethioamide is CCCC(=S)NCC1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]butanethioamide?
The InChIKey is MTYUPJXHRCKNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2S2/c1-2-3-17(25)20-11-14-12-22(18(23)24-14)13-4-5-16(15(19)10-13)21-6-8-26-9-7-21/h4-5,10,14H,2-3,6-9,11-12H2,1H3,(H,20,25).
What are the key properties of N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]butanethioamide?
N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]butanethioamide has a molecular weight of 397.54 g/mol, XLogP of 3.42, 6 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]butanethioamide is sourced from PubChem (CID 22624094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).