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

C27H27ClN4O2 — CID 171358752

IUPAC5-[3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccccc5Cl)CC4)c3)n2)cn1
InChIInChI=1S/C27H27ClN4O2/c1-19-9-10-22(16-29-19)26-30-27(34-31-26)21-6-4-7-24(15-21)33-18-20-11-13-32(14-12-20)17-23-5-2-3-8-25(23)28/h2-10,15-16,20H,11-14,17-18H2,1H3
InChIKeyDOTWPYOPUGDXID-UHFFFAOYSA-N
MW474.99 g/mol
LogP6.05
Rot. Bonds7

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

5-[3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole (PubChem CID 171358752) has the molecular formula C27H27ClN4O2 and a molecular weight of 474.99 g/mol. Its IUPAC name is 5-[3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole
PubChem CID171358752
Molecular FormulaC27H27ClN4O2
Molecular Weight474.99 g/mol
Exact Mass474.18
IUPAC Name5-[3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccccc5Cl)CC4)c3)n2)cn1
InChIInChI=1S/C27H27ClN4O2/c1-19-9-10-22(16-29-19)26-30-27(34-31-26)21-6-4-7-24(15-21)33-18-20-11-13-32(14-12-20)17-23-5-2-3-8-25(23)28/h2-10,15-16,20H,11-14,17-18H2,1H3
InChIKeyDOTWPYOPUGDXID-UHFFFAOYSA-N
XLogP6.05
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole (CID 171358752) is 5-[3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccccc5Cl)CC4)c3)n2)cn1.
What is the InChIKey of 5-[3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole?
The InChIKey is DOTWPYOPUGDXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2/c1-19-9-10-22(16-29-19)26-30-27(34-31-26)21-6-4-7-24(15-21)33-18-20-11-13-32(14-12-20)17-23-5-2-3-8-25(23)28/h2-10,15-16,20H,11-14,17-18H2,1H3.
What are the key properties of 5-[3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole?
5-[3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole has a molecular weight of 474.99 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole is sourced from PubChem (CID 171358752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).