3-[(2-fluorophenyl)sulfanylmethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole

C14H16FN3O2S — CID 103467055

IUPAC3-[(2-fluorophenyl)sulfanylmethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCO[C@@H]1CN[C@@H](c2nc(CSc3ccccc3F)no2)C1
InChIInChI=1S/C14H16FN3O2S/c1-19-9-6-11(16-7-9)14-17-13(18-20-14)8-21-12-5-3-2-4-10(12)15/h2-5,9,11,16H,6-8H2,1H3/t9-,11+/m0/s1
InChIKeyPIIBOOZHYVMYDE-GXSJLCMTSA-N
MW309.37 g/mol
LogP2.55
Rot. Bonds5

About 3-[(2-fluorophenyl)sulfanylmethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole

3-[(2-fluorophenyl)sulfanylmethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 103467055) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)sulfanylmethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2-fluorophenyl)sulfanylmethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID103467055
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Name3-[(2-fluorophenyl)sulfanylmethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCO[C@@H]1CN[C@@H](c2nc(CSc3ccccc3F)no2)C1
InChIInChI=1S/C14H16FN3O2S/c1-19-9-6-11(16-7-9)14-17-13(18-20-14)8-21-12-5-3-2-4-10(12)15/h2-5,9,11,16H,6-8H2,1H3/t9-,11+/m0/s1
InChIKeyPIIBOOZHYVMYDE-GXSJLCMTSA-N
XLogP2.55
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(2-fluorophenyl)sulfanylmethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-(4-methoxypyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 65142036
5-(4-methoxypyrrolidin-2-yl)-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 65134664
5-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]piperazin-2-one
CID 107436398
5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 154735478
5-(4-methoxypyrrolidin-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
CID 65130222
3-(cyclohexylsulfanylmethyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103467038
3-[2-(2,2-difluoroethoxy)ethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103467171
4-[[5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 43101745
5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-[(3-methylphenyl)methyl]-1,2,4-oxadiazole
CID 103467005
5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole
CID 103473020
(5S)-5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911302
(3S,5S)-5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912338

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)sulfanylmethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(2-fluorophenyl)sulfanylmethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole (CID 103467055) is 3-[(2-fluorophenyl)sulfanylmethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2-fluorophenyl)sulfanylmethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2-fluorophenyl)sulfanylmethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole is CO[C@@H]1CN[C@@H](c2nc(CSc3ccccc3F)no2)C1.
What is the InChIKey of 3-[(2-fluorophenyl)sulfanylmethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is PIIBOOZHYVMYDE-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-19-9-6-11(16-7-9)14-17-13(18-20-14)8-21-12-5-3-2-4-10(12)15/h2-5,9,11,16H,6-8H2,1H3/t9-,11+/m0/s1.
What are the key properties of 3-[(2-fluorophenyl)sulfanylmethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
3-[(2-fluorophenyl)sulfanylmethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 309.37 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)sulfanylmethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 103467055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).