4-[2-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]ethyl]phenol

C18H25N3O2S — CID 56896260

IUPAC4-[2-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]ethyl]phenol
SMILESCSCc1noc(CN2CCCCC2CCc2ccc(O)cc2)n1
InChIInChI=1S/C18H25N3O2S/c1-24-13-17-19-18(23-20-17)12-21-11-3-2-4-15(21)8-5-14-6-9-16(22)10-7-14/h6-7,9-10,15,22H,2-5,8,11-13H2,1H3
InChIKeyVJDWPMUMNUQPTH-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.63
Rot. Bonds7

About 4-[2-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]ethyl]phenol

4-[2-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]ethyl]phenol (PubChem CID 56896260) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 4-[2-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]ethyl]phenol
PubChem CID56896260
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name4-[2-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]ethyl]phenol
SMILESCSCc1noc(CN2CCCCC2CCc2ccc(O)cc2)n1
InChIInChI=1S/C18H25N3O2S/c1-24-13-17-19-18(23-20-17)12-21-11-3-2-4-15(21)8-5-14-6-9-16(22)10-7-14/h6-7,9-10,15,22H,2-5,8,11-13H2,1H3
InChIKeyVJDWPMUMNUQPTH-UHFFFAOYSA-N
XLogP3.63
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]ethyl]phenol?
The IUPAC name of 4-[2-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]ethyl]phenol (CID 56896260) is 4-[2-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]ethyl]phenol.
What is the SMILES notation for 4-[2-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]ethyl]phenol?
The canonical SMILES for 4-[2-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]ethyl]phenol is CSCc1noc(CN2CCCCC2CCc2ccc(O)cc2)n1.
What is the InChIKey of 4-[2-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]ethyl]phenol?
The InChIKey is VJDWPMUMNUQPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-24-13-17-19-18(23-20-17)12-21-11-3-2-4-15(21)8-5-14-6-9-16(22)10-7-14/h6-7,9-10,15,22H,2-5,8,11-13H2,1H3.
What are the key properties of 4-[2-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]ethyl]phenol?
4-[2-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]ethyl]phenol has a molecular weight of 347.48 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]ethyl]phenol is sourced from PubChem (CID 56896260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).