N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C17H18F2N2O5S — CID 10309686

IUPACN-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2cc(F)c(C3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H18F2N2O5S/c1-10(22)20-8-13-9-21(17(23)26-13)12-6-14(18)16(15(19)7-12)11-2-4-27(24,25)5-3-11/h2,4,6-7,11,13H,3,5,8-9H2,1H3,(H,20,22)/t11?,13-/m0/s1
InChIKeyFDLXQDVJFGZMGF-YUZLPWPTSA-N
MW400.40 g/mol
LogP1.84
Rot. Bonds4

About N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 10309686) has the molecular formula C17H18F2N2O5S and a molecular weight of 400.40 g/mol. Its IUPAC name is N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID10309686
Molecular FormulaC17H18F2N2O5S
Molecular Weight400.40 g/mol
Exact Mass400.09
IUPAC NameN-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2cc(F)c(C3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H18F2N2O5S/c1-10(22)20-8-13-9-21(17(23)26-13)12-6-14(18)16(15(19)7-12)11-2-4-27(24,25)5-3-11/h2,4,6-7,11,13H,3,5,8-9H2,1H3,(H,20,22)/t11?,13-/m0/s1
InChIKeyFDLXQDVJFGZMGF-YUZLPWPTSA-N
XLogP1.84
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
CID 11293965
(2R)-3-[(5S)-3-(4-cyclopropylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118050444
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5S)-2-oxo-3-(4-phenylphenyl)-1,3-oxazolidin-5-yl]propanamide
CID 118050731
N-[[(5S)-3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 25023632
(S)-N-((3-(4-(1,1-dioxidothiomorpholino)-3-fluorophenyl)-2-oxooxazolidin-5-yl)methyl)acetamide
CID 465953
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
CID 485698
(5R)-3-[4-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 10126362
(5R)-3-[4-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 10309027
(S)-N-[[3-[4-(3,6-dihydro-1,1-dioxido-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-5-oxazolidinyl]methyl]acetamide
CID 18684838
(5R)-3-[3-fluoro-4-(1-oxidotetrahydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 23729988
(5R)-3-[3,5-difluoro-4-(1-oxidotetrahydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 23729989
N-(((5S)-3-(3-Fluoro-4-(tetrahydro-1,1-dioxido-2H-thiopyran-4-yl)phenyl)-2-oxo-5-oxazolidinyl)methyl)acetamide
CID 478257

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 10309686) is N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2cc(F)c(C3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is FDLXQDVJFGZMGF-YUZLPWPTSA-N. The full InChI is InChI=1S/C17H18F2N2O5S/c1-10(22)20-8-13-9-21(17(23)26-13)12-6-14(18)16(15(19)7-12)11-2-4-27(24,25)5-3-11/h2,4,6-7,11,13H,3,5,8-9H2,1H3,(H,20,22)/t11?,13-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 400.40 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 10309686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).