5-(4-chloro-2-piperidin-4-yloxyphenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole

C21H22ClN3O3 — CID 71585493

IUPAC5-(4-chloro-2-piperidin-4-yloxyphenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole
SMILESCOc1cccc(Cc2noc(-c3ccc(Cl)cc3OC3CCNCC3)n2)c1
InChIInChI=1S/C21H22ClN3O3/c1-26-17-4-2-3-14(11-17)12-20-24-21(28-25-20)18-6-5-15(22)13-19(18)27-16-7-9-23-10-8-16/h2-6,11,13,16,23H,7-10,12H2,1H3
InChIKeyJHFGMFJQOCSEGM-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.12
Rot. Bonds6

About 5-(4-chloro-2-piperidin-4-yloxyphenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole

5-(4-chloro-2-piperidin-4-yloxyphenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole (PubChem CID 71585493) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 5-(4-chloro-2-piperidin-4-yloxyphenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-chloro-2-piperidin-4-yloxyphenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole
PubChem CID71585493
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name5-(4-chloro-2-piperidin-4-yloxyphenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole
SMILESCOc1cccc(Cc2noc(-c3ccc(Cl)cc3OC3CCNCC3)n2)c1
InChIInChI=1S/C21H22ClN3O3/c1-26-17-4-2-3-14(11-17)12-20-24-21(28-25-20)18-6-5-15(22)13-19(18)27-16-7-9-23-10-8-16/h2-6,11,13,16,23H,7-10,12H2,1H3
InChIKeyJHFGMFJQOCSEGM-UHFFFAOYSA-N
XLogP4.12
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-piperidin-4-yloxyphenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-chloro-2-piperidin-4-yloxyphenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole (CID 71585493) is 5-(4-chloro-2-piperidin-4-yloxyphenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-chloro-2-piperidin-4-yloxyphenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-chloro-2-piperidin-4-yloxyphenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole is COc1cccc(Cc2noc(-c3ccc(Cl)cc3OC3CCNCC3)n2)c1.
What is the InChIKey of 5-(4-chloro-2-piperidin-4-yloxyphenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is JHFGMFJQOCSEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-26-17-4-2-3-14(11-17)12-20-24-21(28-25-20)18-6-5-15(22)13-19(18)27-16-7-9-23-10-8-16/h2-6,11,13,16,23H,7-10,12H2,1H3.
What are the key properties of 5-(4-chloro-2-piperidin-4-yloxyphenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole?
5-(4-chloro-2-piperidin-4-yloxyphenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 399.88 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-piperidin-4-yloxyphenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 71585493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).