5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole

C16H20FN3OS — CID 95715988

IUPAC5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCSCc1noc(CN2CCCC[C@H]2c2ccc(F)cc2)n1
InChIInChI=1S/C16H20FN3OS/c1-22-11-15-18-16(21-19-15)10-20-9-3-2-4-14(20)12-5-7-13(17)8-6-12/h5-8,14H,2-4,9-11H2,1H3/t14-/m0/s1
InChIKeyYBCJPFZUAPZEFP-AWEZNQCLSA-N
MW321.42 g/mol
LogP3.80
Rot. Bonds5

About 5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole

5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 95715988) has the molecular formula C16H20FN3OS and a molecular weight of 321.42 g/mol. Its IUPAC name is 5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID95715988
Molecular FormulaC16H20FN3OS
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC Name5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCSCc1noc(CN2CCCC[C@H]2c2ccc(F)cc2)n1
InChIInChI=1S/C16H20FN3OS/c1-22-11-15-18-16(21-19-15)10-20-9-3-2-4-14(20)12-5-7-13(17)8-6-12/h5-8,14H,2-4,9-11H2,1H3/t14-/m0/s1
InChIKeyYBCJPFZUAPZEFP-AWEZNQCLSA-N
XLogP3.80
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole (CID 95715988) is 5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole is CSCc1noc(CN2CCCC[C@H]2c2ccc(F)cc2)n1.
What is the InChIKey of 5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is YBCJPFZUAPZEFP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20FN3OS/c1-22-11-15-18-16(21-19-15)10-20-9-3-2-4-14(20)12-5-7-13(17)8-6-12/h5-8,14H,2-4,9-11H2,1H3/t14-/m0/s1.
What are the key properties of 5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole?
5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 321.42 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 95715988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).