5-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

C13H14FN3O2S — CID 114351036

IUPAC5-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESOC1CNC(c2nc(CSc3ccc(F)cc3)no2)C1
InChIInChI=1S/C13H14FN3O2S/c14-8-1-3-10(4-2-8)20-7-12-16-13(19-17-12)11-5-9(18)6-15-11/h1-4,9,11,15,18H,5-7H2
InChIKeyMBJJFRZWEWKYTH-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.90
Rot. Bonds4

About 5-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

5-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 114351036) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name5-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID114351036
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name5-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESOC1CNC(c2nc(CSc3ccc(F)cc3)no2)C1
InChIInChI=1S/C13H14FN3O2S/c14-8-1-3-10(4-2-8)20-7-12-16-13(19-17-12)11-5-9(18)6-15-11/h1-4,9,11,15,18H,5-7H2
InChIKeyMBJJFRZWEWKYTH-UHFFFAOYSA-N
XLogP1.90
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911372
(3R,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912402
(3S,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 106812849
(3S,5S)-5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912338
(5S)-5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911302
(3R,5S)-5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911217
2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol
CID 66065535
(3R,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 51136219
(3R,5S)-5-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911149
5-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 86276587
5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 114351002
(3R,5S)-5-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911494

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of 5-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 114351036) is 5-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for 5-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for 5-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is OC1CNC(c2nc(CSc3ccc(F)cc3)no2)C1.
What is the InChIKey of 5-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is MBJJFRZWEWKYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c14-8-1-3-10(4-2-8)20-7-12-16-13(19-17-12)11-5-9(18)6-15-11/h1-4,9,11,15,18H,5-7H2.
What are the key properties of 5-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
5-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 295.34 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 114351036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).