3-(6-methyl-2-pyridinyl)-5-[3-[[1-(piperidin-3-ylmethyl)piperidin-4-yl]methoxy]phenyl]-1,2,4-oxadiazole

C26H33N5O2 — CID 174991481

IUPAC3-(6-methyl-2-pyridinyl)-5-[3-[[1-(piperidin-3-ylmethyl)piperidin-4-yl]methoxy]phenyl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(-c3cccc(OCC4CCN(CC5CCCNC5)CC4)c3)n2)n1
InChIInChI=1S/C26H33N5O2/c1-19-5-2-9-24(28-19)25-29-26(33-30-25)22-7-3-8-23(15-22)32-18-20-10-13-31(14-11-20)17-21-6-4-12-27-16-21/h2-3,5,7-9,15,20-21,27H,4,6,10-14,16-18H2,1H3
InChIKeyJAFOUHUWHLXMQF-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.20
Rot. Bonds7

About 3-(6-methyl-2-pyridinyl)-5-[3-[[1-(piperidin-3-ylmethyl)piperidin-4-yl]methoxy]phenyl]-1,2,4-oxadiazole

3-(6-methyl-2-pyridinyl)-5-[3-[[1-(piperidin-3-ylmethyl)piperidin-4-yl]methoxy]phenyl]-1,2,4-oxadiazole (PubChem CID 174991481) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-(6-methyl-2-pyridinyl)-5-[3-[[1-(piperidin-3-ylmethyl)piperidin-4-yl]methoxy]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(6-methyl-2-pyridinyl)-5-[3-[[1-(piperidin-3-ylmethyl)piperidin-4-yl]methoxy]phenyl]-1,2,4-oxadiazole
PubChem CID174991481
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name3-(6-methyl-2-pyridinyl)-5-[3-[[1-(piperidin-3-ylmethyl)piperidin-4-yl]methoxy]phenyl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(-c3cccc(OCC4CCN(CC5CCCNC5)CC4)c3)n2)n1
InChIInChI=1S/C26H33N5O2/c1-19-5-2-9-24(28-19)25-29-26(33-30-25)22-7-3-8-23(15-22)32-18-20-10-13-31(14-11-20)17-21-6-4-12-27-16-21/h2-3,5,7-9,15,20-21,27H,4,6,10-14,16-18H2,1H3
InChIKeyJAFOUHUWHLXMQF-UHFFFAOYSA-N
XLogP4.20
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-2-pyridinyl)-5-[3-[[1-(piperidin-3-ylmethyl)piperidin-4-yl]methoxy]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(6-methyl-2-pyridinyl)-5-[3-[[1-(piperidin-3-ylmethyl)piperidin-4-yl]methoxy]phenyl]-1,2,4-oxadiazole (CID 174991481) is 3-(6-methyl-2-pyridinyl)-5-[3-[[1-(piperidin-3-ylmethyl)piperidin-4-yl]methoxy]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(6-methyl-2-pyridinyl)-5-[3-[[1-(piperidin-3-ylmethyl)piperidin-4-yl]methoxy]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(6-methyl-2-pyridinyl)-5-[3-[[1-(piperidin-3-ylmethyl)piperidin-4-yl]methoxy]phenyl]-1,2,4-oxadiazole is Cc1cccc(-c2noc(-c3cccc(OCC4CCN(CC5CCCNC5)CC4)c3)n2)n1.
What is the InChIKey of 3-(6-methyl-2-pyridinyl)-5-[3-[[1-(piperidin-3-ylmethyl)piperidin-4-yl]methoxy]phenyl]-1,2,4-oxadiazole?
The InChIKey is JAFOUHUWHLXMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-19-5-2-9-24(28-19)25-29-26(33-30-25)22-7-3-8-23(15-22)32-18-20-10-13-31(14-11-20)17-21-6-4-12-27-16-21/h2-3,5,7-9,15,20-21,27H,4,6,10-14,16-18H2,1H3.
What are the key properties of 3-(6-methyl-2-pyridinyl)-5-[3-[[1-(piperidin-3-ylmethyl)piperidin-4-yl]methoxy]phenyl]-1,2,4-oxadiazole?
3-(6-methyl-2-pyridinyl)-5-[3-[[1-(piperidin-3-ylmethyl)piperidin-4-yl]methoxy]phenyl]-1,2,4-oxadiazole has a molecular weight of 447.58 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-2-pyridinyl)-5-[3-[[1-(piperidin-3-ylmethyl)piperidin-4-yl]methoxy]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 174991481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).