(5R)-5-(1,2-dihydrotriazol-3-ylmethyl)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-1,3-oxazolidin-2-one

C17H20FN5O2S — CID 126496143

IUPAC(5R)-5-(1,2-dihydrotriazol-3-ylmethyl)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CN2C=CNN2)CN1c1ccc(N2CC3(CSC3)C2)c(F)c1
InChIInChI=1S/C17H20FN5O2S/c18-14-5-12(1-2-15(14)21-8-17(9-21)10-26-11-17)23-7-13(25-16(23)24)6-22-4-3-19-20-22/h1-5,13,19-20H,6-11H2/t13-/m0/s1
InChIKeyFGPCAQWHYQEUAF-ZDUSSCGKSA-N
MW377.45 g/mol
LogP1.50
Rot. Bonds4

About (5R)-5-(1,2-dihydrotriazol-3-ylmethyl)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-1,3-oxazolidin-2-one

(5R)-5-(1,2-dihydrotriazol-3-ylmethyl)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 126496143) has the molecular formula C17H20FN5O2S and a molecular weight of 377.45 g/mol. Its IUPAC name is (5R)-5-(1,2-dihydrotriazol-3-ylmethyl)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-5-(1,2-dihydrotriazol-3-ylmethyl)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-1,3-oxazolidin-2-one
PubChem CID126496143
Molecular FormulaC17H20FN5O2S
Molecular Weight377.45 g/mol
Exact Mass377.13
IUPAC Name(5R)-5-(1,2-dihydrotriazol-3-ylmethyl)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CN2C=CNN2)CN1c1ccc(N2CC3(CSC3)C2)c(F)c1
InChIInChI=1S/C17H20FN5O2S/c18-14-5-12(1-2-15(14)21-8-17(9-21)10-26-11-17)23-7-13(25-16(23)24)6-22-4-3-19-20-22/h1-5,13,19-20H,6-11H2/t13-/m0/s1
InChIKeyFGPCAQWHYQEUAF-ZDUSSCGKSA-N
XLogP1.50
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R)-5-(1,2-dihydrotriazol-3-ylmethyl)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-1,3-oxazolidin-2-one with MolForge

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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
methyl N-[[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 126494437
methyl 3-[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 157229886
3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 126496189
ethane;5-ethyl-3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-1,3-oxazolidin-2-one
CID 143914751
(5R)-3-[3-fluoro-4-(2-oxo-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 126484471
[3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid
CID 126483798
(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one
CID 126484479
3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 54334011
(5R)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(1,5-dihydrotriazol-2-ylmethyl)-1,3-oxazolidin-2-one
CID 166925741
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-2-one
CID 10806051
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(1,2-dihydrotriazol-3-ylmethyl)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-5-(1,2-dihydrotriazol-3-ylmethyl)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-1,3-oxazolidin-2-one (CID 126496143) is (5R)-5-(1,2-dihydrotriazol-3-ylmethyl)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-5-(1,2-dihydrotriazol-3-ylmethyl)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-5-(1,2-dihydrotriazol-3-ylmethyl)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-1,3-oxazolidin-2-one is O=C1O[C@@H](CN2C=CNN2)CN1c1ccc(N2CC3(CSC3)C2)c(F)c1.
What is the InChIKey of (5R)-5-(1,2-dihydrotriazol-3-ylmethyl)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is FGPCAQWHYQEUAF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20FN5O2S/c18-14-5-12(1-2-15(14)21-8-17(9-21)10-26-11-17)23-7-13(25-16(23)24)6-22-4-3-19-20-22/h1-5,13,19-20H,6-11H2/t13-/m0/s1.
What are the key properties of (5R)-5-(1,2-dihydrotriazol-3-ylmethyl)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-1,3-oxazolidin-2-one?
(5R)-5-(1,2-dihydrotriazol-3-ylmethyl)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 377.45 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(1,2-dihydrotriazol-3-ylmethyl)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 126496143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).