N-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol

C17H23F2N3O4S — CID 166748430

IUPACN-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol
SMILESCC(=O)NC[C@H]1CN(c2cc(F)c(N3CCSCC3)c(F)c2)C(=O)O1.CO
InChIInChI=1S/C16H19F2N3O3S.CH4O/c1-10(22)19-8-12-9-21(16(23)24-12)11-6-13(17)15(14(18)7-11)20-2-4-25-5-3-20;1-2/h6-7,12H,2-5,8-9H2,1H3,(H,19,22);2H,1H3/t12-;/m0./s1
InChIKeyUPBKVHALYOJXPD-YDALLXLXSA-N
MW403.45 g/mol
LogP1.59
Rot. Bonds4

About N-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol

N-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol (PubChem CID 166748430) has the molecular formula C17H23F2N3O4S and a molecular weight of 403.45 g/mol. Its IUPAC name is N-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol.

Molecular Properties

Compound NameN-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol
PubChem CID166748430
Molecular FormulaC17H23F2N3O4S
Molecular Weight403.45 g/mol
Exact Mass403.14
IUPAC NameN-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol
SMILESCC(=O)NC[C@H]1CN(c2cc(F)c(N3CCSCC3)c(F)c2)C(=O)O1.CO
InChIInChI=1S/C16H19F2N3O3S.CH4O/c1-10(22)19-8-12-9-21(16(23)24-12)11-6-13(17)15(14(18)7-11)20-2-4-25-5-3-20;1-2/h6-7,12H,2-5,8-9H2,1H3,(H,19,22);2H,1H3/t12-;/m0./s1
InChIKeyUPBKVHALYOJXPD-YDALLXLXSA-N
XLogP1.59
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(5S)-3-[4-(4-aminopiperidin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68943046
N-[[3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 135148499
3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 22505084
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-[3-(carbamoylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 155319476
N-[[(5S)-3-[3,5-difluoro-4-[4-(4-fluorophenyl)-4-oxo-1,4λ5-azaphosphinan-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 25006795
methyl N-[(1R,5S)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 59996387
N-[[3-[3,5-difluoro-4-(6-oxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 155327147
N-[[3-[3,5-difluoro-4-(7-fluoro-5-azaspiro[2.4]heptan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67499529
(5S)-5-[(cyclopropylamino)methyl]-3-[3,5-difluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one
CID 135148473
N-[[3-[4-[4-(benzotriazol-2-yl)piperidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68939949
N-[[(5S)-3-[3,5-difluoro-4-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44598972

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol?
The IUPAC name of N-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol (CID 166748430) is N-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol.
What is the SMILES notation for N-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol?
The canonical SMILES for N-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol is CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCSCC3)c(F)c2)C(=O)O1.CO.
What is the InChIKey of N-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol?
The InChIKey is UPBKVHALYOJXPD-YDALLXLXSA-N. The full InChI is InChI=1S/C16H19F2N3O3S.CH4O/c1-10(22)19-8-12-9-21(16(23)24-12)11-6-13(17)15(14(18)7-11)20-2-4-25-5-3-20;1-2/h6-7,12H,2-5,8-9H2,1H3,(H,19,22);2H,1H3/t12-;/m0./s1.
What are the key properties of N-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol?
N-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol has a molecular weight of 403.45 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol is sourced from PubChem (CID 166748430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).