(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

C17H18FN5O3S — CID 126484471

IUPAC(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
SMILESO=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CC3(C2)CS(=O)C3)c(F)c1
InChIInChI=1S/C17H18FN5O3S/c18-14-5-12(1-2-15(14)21-8-17(9-21)10-27(25)11-17)23-7-13(26-16(23)24)6-22-4-3-19-20-22/h1-5,13H,6-11H2/t13-/m0/s1
InChIKeyXXZDLRNWNBKJHF-ZDUSSCGKSA-N
MW391.43 g/mol
LogP1.01
Rot. Bonds4

About (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

(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 (PubChem CID 126484471) has the molecular formula C17H18FN5O3S and a molecular weight of 391.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126484471
Molecular FormulaC17H18FN5O3S
Molecular Weight391.43 g/mol
Exact Mass391.11
IUPAC Name(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
SMILESO=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CC3(C2)CS(=O)C3)c(F)c1
InChIInChI=1S/C17H18FN5O3S/c18-14-5-12(1-2-15(14)21-8-17(9-21)10-27(25)11-17)23-7-13(26-16(23)24)6-22-4-3-19-20-22/h1-5,13H,6-11H2/t13-/m0/s1
InChIKeyXXZDLRNWNBKJHF-ZDUSSCGKSA-N
XLogP1.01
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-fluoro-4-(triazol-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 154456896
(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;dihydrochloride
CID 69364107
(5R)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 10179280
(5R)-3-[3-fluoro-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 25105500
3-[3-fluoro-4-[(3R)-3-fluoro-4-(triazol-1-yl)piperidin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 68936048
4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboximidamide
CID 71472776
(5R)-3-[4-[4-(2,2-dichloroacetyl)piperazin-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 162661201
2-[2-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]acetonitrile
CID 71595486
(5R)-3-[3-fluoro-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 25105384
3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 126495773
(5R)-3-[3-fluoro-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 58746161
(5R)-3-[3-fluoro-4-(4-hexanoylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 24881596

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CC3(C2)CS(=O)C3)c(F)c1.
What is the InChIKey of (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?
The InChIKey is XXZDLRNWNBKJHF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18FN5O3S/c18-14-5-12(1-2-15(14)21-8-17(9-21)10-27(25)11-17)23-7-13(26-16(23)24)6-22-4-3-19-20-22/h1-5,13H,6-11H2/t13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 391.43 g/mol, XLogP of 1.01, 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-(2-oxo-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 126484471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).