(5R)-5-(aminomethyl)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one

C14H17F2N3O4S — CID 68878196

IUPAC(5R)-5-(aminomethyl)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one
SMILESNC[C@@H]1CN(c2cc(F)c(N3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C14H17F2N3O4S/c15-11-5-9(19-8-10(7-17)23-14(19)20)6-12(16)13(11)18-1-3-24(21,22)4-2-18/h5-6,10H,1-4,7-8,17H2/t10-/m1/s1
InChIKeyLVLIJASGBOHAMG-SNVBAGLBSA-N
MW361.37 g/mol
LogP0.48
Rot. Bonds3

About (5R)-5-(aminomethyl)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one

(5R)-5-(aminomethyl)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one (PubChem CID 68878196) has the molecular formula C14H17F2N3O4S and a molecular weight of 361.37 g/mol. Its IUPAC name is (5R)-5-(aminomethyl)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-5-(aminomethyl)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one
PubChem CID68878196
Molecular FormulaC14H17F2N3O4S
Molecular Weight361.37 g/mol
Exact Mass361.09
IUPAC Name(5R)-5-(aminomethyl)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one
SMILESNC[C@@H]1CN(c2cc(F)c(N3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C14H17F2N3O4S/c15-11-5-9(19-8-10(7-17)23-14(19)20)6-12(16)13(11)18-1-3-24(21,22)4-2-18/h5-6,10H,1-4,7-8,17H2/t10-/m1/s1
InChIKeyLVLIJASGBOHAMG-SNVBAGLBSA-N
XLogP0.48
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 50.48
H-Bond Donors ≤ 51
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

5-(aminomethyl)-3-[3,5-difluoro-4-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 67513467
3-[4-(1,1-dioxo-1,4-thiazepan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 11625257
(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[4-(triazol-2-yl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 68940980
(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-oxo-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one
CID 70908944
actinium;[3-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanide
CID 22943605
(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 89067473
3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 175116474
(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 71043902
3-(4-amino-3-fluorophenyl)-5-(aminomethyl)-1,3-oxazolidin-2-one
CID 77423554
(5S)-5-(aminomethyl)-3-(4-bromo-3-fluorophenyl)-1,3-oxazolidin-2-one
CID 44607680
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;methane;propane-2-thione
CID 159796779

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(aminomethyl)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-5-(aminomethyl)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one (CID 68878196) is (5R)-5-(aminomethyl)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-5-(aminomethyl)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-5-(aminomethyl)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one is NC[C@@H]1CN(c2cc(F)c(N3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of (5R)-5-(aminomethyl)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one?
The InChIKey is LVLIJASGBOHAMG-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17F2N3O4S/c15-11-5-9(19-8-10(7-17)23-14(19)20)6-12(16)13(11)18-1-3-24(21,22)4-2-18/h5-6,10H,1-4,7-8,17H2/t10-/m1/s1.
What are the key properties of (5R)-5-(aminomethyl)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one?
(5R)-5-(aminomethyl)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one has a molecular weight of 361.37 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(aminomethyl)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 68878196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).