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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Related Compounds

5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 134038787
3-butyl-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 134038786
[3-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752300
5-[[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 95709426
3-[(4-fluorophenyl)methyl]-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 53191893
5-[(2-pyridin-4-ylpyrrolidin-1-yl)methyl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 127712347
3-benzyl-5-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 51951815
3-(4-fluorophenyl)-5-[[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95110579
2-(1,5-dimethylpyrrol-2-yl)-5-[[(2R)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95730501
4-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 94616382
5-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 42929567
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 41137505

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).