(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one

C17H20FN5O2S — CID 126484479

IUPAC(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](Cn2nccn2)CN1c1ccc(N2CCCSCC2)c(F)c1
InChIInChI=1S/C17H20FN5O2S/c18-15-10-13(2-3-16(15)21-6-1-8-26-9-7-21)22-11-14(25-17(22)24)12-23-19-4-5-20-23/h2-5,10,14H,1,6-9,11-12H2/t14-/m1/s1
InChIKeyGNCFLAGJYBQXFS-CQSZACIVSA-N
MW377.45 g/mol
LogP2.39
Rot. Bonds4

About (5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one

(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 126484479) has the molecular formula C17H20FN5O2S and a molecular weight of 377.45 g/mol. Its IUPAC name is (5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one
PubChem CID126484479
Molecular FormulaC17H20FN5O2S
Molecular Weight377.45 g/mol
Exact Mass377.13
IUPAC Name(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](Cn2nccn2)CN1c1ccc(N2CCCSCC2)c(F)c1
InChIInChI=1S/C17H20FN5O2S/c18-15-10-13(2-3-16(15)21-6-1-8-26-9-7-21)22-11-14(25-17(22)24)12-23-19-4-5-20-23/h2-5,10,14H,1,6-9,11-12H2/t14-/m1/s1
InChIKeyGNCFLAGJYBQXFS-CQSZACIVSA-N
XLogP2.39
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one
CID 135148294
(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
CID 59960314
3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 54334011
5-[[[(Z)-2-aminoethenyl]amino]methyl]-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one
CID 126496109
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-2-one
CID 10806051
N-[[3-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126483722
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58372627
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide
CID 18619435
(5S)-3-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-[3-(furan-2-yl)-3-oxopropyl]-1,3-oxazolidin-2-one
CID 146924180
1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 21187491
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-[(furan-2-ylsulfanylamino)methyl]-1,3-oxazolidin-2-one
CID 87618610

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one (CID 126484479) is (5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one is O=C1O[C@@H](Cn2nccn2)CN1c1ccc(N2CCCSCC2)c(F)c1.
What is the InChIKey of (5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is GNCFLAGJYBQXFS-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20FN5O2S/c18-15-10-13(2-3-16(15)21-6-1-8-26-9-7-21)22-11-14(25-17(22)24)12-23-19-4-5-20-23/h2-5,10,14H,1,6-9,11-12H2/t14-/m1/s1.
What are the key properties of (5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one?
(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 377.45 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 126484479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).