(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

C20H26FN3O3S — CID 32866417

IUPAC(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)[C@@H](C)Sc2nnc([C@@H](C)Oc3ccccc3F)o2)C1
InChIInChI=1S/C20H26FN3O3S/c1-12-9-13(2)11-24(10-12)19(25)15(4)28-20-23-22-18(27-20)14(3)26-17-8-6-5-7-16(17)21/h5-8,12-15H,9-11H2,1-4H3/t12-,13+,14-,15-/m1/s1
InChIKeyJJWPFPBPDZDMCW-LXTVHRRPSA-N
MW407.51 g/mol
LogP4.33
Rot. Bonds6

About (2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 32866417) has the molecular formula C20H26FN3O3S and a molecular weight of 407.51 g/mol. Its IUPAC name is (2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID32866417
Molecular FormulaC20H26FN3O3S
Molecular Weight407.51 g/mol
Exact Mass407.17
IUPAC Name(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)[C@@H](C)Sc2nnc([C@@H](C)Oc3ccccc3F)o2)C1
InChIInChI=1S/C20H26FN3O3S/c1-12-9-13(2)11-24(10-12)19(25)15(4)28-20-23-22-18(27-20)14(3)26-17-8-6-5-7-16(17)21/h5-8,12-15H,9-11H2,1-4H3/t12-,13+,14-,15-/m1/s1
InChIKeyJJWPFPBPDZDMCW-LXTVHRRPSA-N
XLogP4.33
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one with MolForge

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Related Compounds

(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 98670194
2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 17392616
methyl 5-[2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18775862
2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 24575569
2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7421479
2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 40808807
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 24573817
2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 24573800
(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 41089420
(2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 25400850
2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 24573787
2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-naphthalen-1-ylethyl]acetamide
CID 41023380

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (CID 32866417) is (2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is C[C@@H]1C[C@H](C)CN(C(=O)[C@@H](C)Sc2nnc([C@@H](C)Oc3ccccc3F)o2)C1.
What is the InChIKey of (2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is JJWPFPBPDZDMCW-LXTVHRRPSA-N. The full InChI is InChI=1S/C20H26FN3O3S/c1-12-9-13(2)11-24(10-12)19(25)15(4)28-20-23-22-18(27-20)14(3)26-17-8-6-5-7-16(17)21/h5-8,12-15H,9-11H2,1-4H3/t12-,13+,14-,15-/m1/s1.
What are the key properties of (2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 407.51 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 32866417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).