N-[[3-[4-[(2S)-1,1-dioxothian-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide

C18H23FN2O5S — CID 57037482

IUPACN-[[3-[4-[(2S)-1,1-dioxothian-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
SMILESCCC(=O)NCC1CN(c2ccc([C@@H]3CCCCS3(=O)=O)c(F)c2)C(=O)O1
InChIInChI=1S/C18H23FN2O5S/c1-2-17(22)20-10-13-11-21(18(23)26-13)12-6-7-14(15(19)9-12)16-5-3-4-8-27(16,24)25/h6-7,9,13,16H,2-5,8,10-11H2,1H3,(H,20,22)/t13?,16-/m0/s1
InChIKeyZACGKLOQUGLAQX-VYIIXAMBSA-N
MW398.46 g/mol
LogP2.32
Rot. Bonds5

About N-[[3-[4-[(2S)-1,1-dioxothian-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide

N-[[3-[4-[(2S)-1,1-dioxothian-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide (PubChem CID 57037482) has the molecular formula C18H23FN2O5S and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[[3-[4-[(2S)-1,1-dioxothian-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide.

Molecular Properties

Compound NameN-[[3-[4-[(2S)-1,1-dioxothian-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
PubChem CID57037482
Molecular FormulaC18H23FN2O5S
Molecular Weight398.46 g/mol
Exact Mass398.13
IUPAC NameN-[[3-[4-[(2S)-1,1-dioxothian-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
SMILESCCC(=O)NCC1CN(c2ccc([C@@H]3CCCCS3(=O)=O)c(F)c2)C(=O)O1
InChIInChI=1S/C18H23FN2O5S/c1-2-17(22)20-10-13-11-21(18(23)26-13)12-6-7-14(15(19)9-12)16-5-3-4-8-27(16,24)25/h6-7,9,13,16H,2-5,8,10-11H2,1H3,(H,20,22)/t13?,16-/m0/s1
InChIKeyZACGKLOQUGLAQX-VYIIXAMBSA-N
XLogP2.32
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5S)-2-oxo-3-(4-propylphenyl)-1,3-oxazolidin-5-yl]propanamide
CID 91755032
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5S)-2-oxo-3-(4-phenylphenyl)-1,3-oxazolidin-5-yl]propanamide
CID 118050731
methyl N-[[rac-(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluoro-phenyl]-2-oxo-oxazolidin-5-yl]methyl]carbamate
CID 156857753
(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
(S)-N-((3-(3-fluoro-4-(1-oxidothiomorpholino)phenyl)-2-oxooxazolidin-5-yl)methyl)acetamide
CID 465952
(S)-N-((3-(4-(1,1-dioxidothiomorpholino)-3-fluorophenyl)-2-oxooxazolidin-5-yl)methyl)acetamide
CID 465953
(2R)-4-{4'-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2'-fluorobiphenyl-4-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
CID 86668778
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
CID 485698

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[(2S)-1,1-dioxothian-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide?
The IUPAC name of N-[[3-[4-[(2S)-1,1-dioxothian-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide (CID 57037482) is N-[[3-[4-[(2S)-1,1-dioxothian-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide.
What is the SMILES notation for N-[[3-[4-[(2S)-1,1-dioxothian-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide?
The canonical SMILES for N-[[3-[4-[(2S)-1,1-dioxothian-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide is CCC(=O)NCC1CN(c2ccc([C@@H]3CCCCS3(=O)=O)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[3-[4-[(2S)-1,1-dioxothian-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide?
The InChIKey is ZACGKLOQUGLAQX-VYIIXAMBSA-N. The full InChI is InChI=1S/C18H23FN2O5S/c1-2-17(22)20-10-13-11-21(18(23)26-13)12-6-7-14(15(19)9-12)16-5-3-4-8-27(16,24)25/h6-7,9,13,16H,2-5,8,10-11H2,1H3,(H,20,22)/t13?,16-/m0/s1.
What are the key properties of N-[[3-[4-[(2S)-1,1-dioxothian-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide?
N-[[3-[4-[(2S)-1,1-dioxothian-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide has a molecular weight of 398.46 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[(2S)-1,1-dioxothian-2-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide is sourced from PubChem (CID 57037482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).