3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

C17H20F2N2O5S — CID 175116474

IUPAC3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1OC(CO)CN1c1cc(F)c(N2CCC3(CC2)CS(=O)(=O)C3)c(F)c1
InChIInChI=1S/C17H20F2N2O5S/c18-13-5-11(21-7-12(8-22)26-16(21)23)6-14(19)15(13)20-3-1-17(2-4-20)9-27(24,25)10-17/h5-6,12,22H,1-4,7-10H2
InChIKeyNXHJFLKKLQBZCU-UHFFFAOYSA-N
MW402.42 g/mol
LogP1.30
Rot. Bonds3

About 3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (PubChem CID 175116474) has the molecular formula C17H20F2N2O5S and a molecular weight of 402.42 g/mol. Its IUPAC name is 3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
PubChem CID175116474
Molecular FormulaC17H20F2N2O5S
Molecular Weight402.42 g/mol
Exact Mass402.11
IUPAC Name3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1OC(CO)CN1c1cc(F)c(N2CCC3(CC2)CS(=O)(=O)C3)c(F)c1
InChIInChI=1S/C17H20F2N2O5S/c18-13-5-11(21-7-12(8-22)26-16(21)23)6-14(19)15(13)20-3-1-17(2-4-20)9-27(24,25)10-17/h5-6,12,22H,1-4,7-10H2
InChIKeyNXHJFLKKLQBZCU-UHFFFAOYSA-N
XLogP1.30
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one with MolForge

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Related Compounds

N-[[(5S)-3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide
CID 146310104
(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 126495986
(5S)-3-[3,5-difluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 10267740
(5R)-3-[3,5-difluoro-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 155004550
(5R)-5-(aminomethyl)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one
CID 68878196
(5R)-3-[3,5-difluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 126483695
N-[[3-[4-(2,2-dihydroxy-2λ4-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]furan-2-carboxamide
CID 146310155
5-(aminomethyl)-3-[3,5-difluoro-4-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 67513467
(5R)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 10968840
actinium;[3-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanide
CID 22943605
N-[[(5S)-3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide
CID 146310150
benzyl 4-[2,6-difluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 91599707

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 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) is 3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is O=C1OC(CO)CN1c1cc(F)c(N2CCC3(CC2)CS(=O)(=O)C3)c(F)c1.
What is the InChIKey of 3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is NXHJFLKKLQBZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O5S/c18-13-5-11(21-7-12(8-22)26-16(21)23)6-14(19)15(13)20-3-1-17(2-4-20)9-27(24,25)10-17/h5-6,12,22H,1-4,7-10H2.
What are the key properties of 3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 402.42 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 175116474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).