3-[3-(4-methylpiperidin-1-yl)propyl]-5-[(1R)-1-pyridin-2-ylsulfanylethyl]-1,2,4-oxadiazole

C18H26N4OS — CID 99617837

IUPAC3-[3-(4-methylpiperidin-1-yl)propyl]-5-[(1R)-1-pyridin-2-ylsulfanylethyl]-1,2,4-oxadiazole
SMILESCC1CCN(CCCc2noc([C@@H](C)Sc3ccccn3)n2)CC1
InChIInChI=1S/C18H26N4OS/c1-14-8-12-22(13-9-14)11-5-6-16-20-18(23-21-16)15(2)24-17-7-3-4-10-19-17/h3-4,7,10,14-15H,5-6,8-9,11-13H2,1-2H3/t15-/m1/s1
InChIKeyQXAXNJOWVUFKTQ-OAHLLOKOSA-N
MW346.50 g/mol
LogP3.98
Rot. Bonds7

About 3-[3-(4-methylpiperidin-1-yl)propyl]-5-[(1R)-1-pyridin-2-ylsulfanylethyl]-1,2,4-oxadiazole

3-[3-(4-methylpiperidin-1-yl)propyl]-5-[(1R)-1-pyridin-2-ylsulfanylethyl]-1,2,4-oxadiazole (PubChem CID 99617837) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 3-[3-(4-methylpiperidin-1-yl)propyl]-5-[(1R)-1-pyridin-2-ylsulfanylethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-(4-methylpiperidin-1-yl)propyl]-5-[(1R)-1-pyridin-2-ylsulfanylethyl]-1,2,4-oxadiazole
PubChem CID99617837
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name3-[3-(4-methylpiperidin-1-yl)propyl]-5-[(1R)-1-pyridin-2-ylsulfanylethyl]-1,2,4-oxadiazole
SMILESCC1CCN(CCCc2noc([C@@H](C)Sc3ccccn3)n2)CC1
InChIInChI=1S/C18H26N4OS/c1-14-8-12-22(13-9-14)11-5-6-16-20-18(23-21-16)15(2)24-17-7-3-4-10-19-17/h3-4,7,10,14-15H,5-6,8-9,11-13H2,1-2H3/t15-/m1/s1
InChIKeyQXAXNJOWVUFKTQ-OAHLLOKOSA-N
XLogP3.98
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylpiperidin-1-yl)propyl]-5-[(1R)-1-pyridin-2-ylsulfanylethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[3-(4-methylpiperidin-1-yl)propyl]-5-[(1R)-1-pyridin-2-ylsulfanylethyl]-1,2,4-oxadiazole (CID 99617837) is 3-[3-(4-methylpiperidin-1-yl)propyl]-5-[(1R)-1-pyridin-2-ylsulfanylethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-(4-methylpiperidin-1-yl)propyl]-5-[(1R)-1-pyridin-2-ylsulfanylethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-(4-methylpiperidin-1-yl)propyl]-5-[(1R)-1-pyridin-2-ylsulfanylethyl]-1,2,4-oxadiazole is CC1CCN(CCCc2noc([C@@H](C)Sc3ccccn3)n2)CC1.
What is the InChIKey of 3-[3-(4-methylpiperidin-1-yl)propyl]-5-[(1R)-1-pyridin-2-ylsulfanylethyl]-1,2,4-oxadiazole?
The InChIKey is QXAXNJOWVUFKTQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-14-8-12-22(13-9-14)11-5-6-16-20-18(23-21-16)15(2)24-17-7-3-4-10-19-17/h3-4,7,10,14-15H,5-6,8-9,11-13H2,1-2H3/t15-/m1/s1.
What are the key properties of 3-[3-(4-methylpiperidin-1-yl)propyl]-5-[(1R)-1-pyridin-2-ylsulfanylethyl]-1,2,4-oxadiazole?
3-[3-(4-methylpiperidin-1-yl)propyl]-5-[(1R)-1-pyridin-2-ylsulfanylethyl]-1,2,4-oxadiazole has a molecular weight of 346.50 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylpiperidin-1-yl)propyl]-5-[(1R)-1-pyridin-2-ylsulfanylethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 99617837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).