(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

C16H20F2N2O3S — CID 126495986

IUPAC(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CO)CN1c1cc(F)c(N2CCCSCCC2)c(F)c1
InChIInChI=1S/C16H20F2N2O3S/c17-13-7-11(20-9-12(10-21)23-16(20)22)8-14(18)15(13)19-3-1-5-24-6-2-4-19/h7-8,12,21H,1-6,9-10H2/t12-/m1/s1
InChIKeyWPNXVUZQUIZXKL-GFCCVEGCSA-N
MW358.41 g/mol
LogP2.62
Rot. Bonds3

About (5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (PubChem CID 126495986) has the molecular formula C16H20F2N2O3S and a molecular weight of 358.41 g/mol. Its IUPAC name is (5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
PubChem CID126495986
Molecular FormulaC16H20F2N2O3S
Molecular Weight358.41 g/mol
Exact Mass358.12
IUPAC Name(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CO)CN1c1cc(F)c(N2CCCSCCC2)c(F)c1
InChIInChI=1S/C16H20F2N2O3S/c17-13-7-11(20-9-12(10-21)23-16(20)22)8-14(18)15(13)19-3-1-5-24-6-2-4-19/h7-8,12,21H,1-6,9-10H2/t12-/m1/s1
InChIKeyWPNXVUZQUIZXKL-GFCCVEGCSA-N
XLogP2.62
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(3-oxohexyl)-1,3-oxazolidin-2-one
CID 157071806
(5S)-5-[(cyclopropylamino)methyl]-3-[3,5-difluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one
CID 135148473
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)-3-[3,5-difluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 10267740
3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 54334011
(2R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-ol
CID 126483830
[(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 126495985
N-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol
CID 166748430
(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
(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
3-[3,5-difluoro-4-(methoxymethoxy)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 68637564
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 (5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (CID 126495986) is (5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is O=C1O[C@@H](CO)CN1c1cc(F)c(N2CCCSCCC2)c(F)c1.
What is the InChIKey of (5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is WPNXVUZQUIZXKL-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20F2N2O3S/c17-13-7-11(20-9-12(10-21)23-16(20)22)8-14(18)15(13)19-3-1-5-24-6-2-4-19/h7-8,12,21H,1-6,9-10H2/t12-/m1/s1.
What are the key properties of (5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 358.41 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 126495986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).