3-benzyl-5-[6-[4-(2-chlorophenoxy)piperidin-1-yl]pyridazin-3-yl]-1,2,4-oxadiazole

C24H22ClN5O2 — CID 16732296

IUPAC3-benzyl-5-[6-[4-(2-chlorophenoxy)piperidin-1-yl]pyridazin-3-yl]-1,2,4-oxadiazole
SMILESClc1ccccc1OC1CCN(c2ccc(-c3nc(Cc4ccccc4)no3)nn2)CC1
InChIInChI=1S/C24H22ClN5O2/c25-19-8-4-5-9-21(19)31-18-12-14-30(15-13-18)23-11-10-20(27-28-23)24-26-22(29-32-24)16-17-6-2-1-3-7-17/h1-11,18H,12-16H2
InChIKeyOTXWBDKNIYLSNZ-UHFFFAOYSA-N
MW447.93 g/mol
LogP4.82
Rot. Bonds6

About 3-benzyl-5-[6-[4-(2-chlorophenoxy)piperidin-1-yl]pyridazin-3-yl]-1,2,4-oxadiazole

3-benzyl-5-[6-[4-(2-chlorophenoxy)piperidin-1-yl]pyridazin-3-yl]-1,2,4-oxadiazole (PubChem CID 16732296) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is 3-benzyl-5-[6-[4-(2-chlorophenoxy)piperidin-1-yl]pyridazin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzyl-5-[6-[4-(2-chlorophenoxy)piperidin-1-yl]pyridazin-3-yl]-1,2,4-oxadiazole
PubChem CID16732296
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Name3-benzyl-5-[6-[4-(2-chlorophenoxy)piperidin-1-yl]pyridazin-3-yl]-1,2,4-oxadiazole
SMILESClc1ccccc1OC1CCN(c2ccc(-c3nc(Cc4ccccc4)no3)nn2)CC1
InChIInChI=1S/C24H22ClN5O2/c25-19-8-4-5-9-21(19)31-18-12-14-30(15-13-18)23-11-10-20(27-28-23)24-26-22(29-32-24)16-17-6-2-1-3-7-17/h1-11,18H,12-16H2
InChIKeyOTXWBDKNIYLSNZ-UHFFFAOYSA-N
XLogP4.82
TPSA77.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[6-[4-(2-chlorophenoxy)piperidin-1-yl]pyridazin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-benzyl-5-[6-[4-(2-chlorophenoxy)piperidin-1-yl]pyridazin-3-yl]-1,2,4-oxadiazole (CID 16732296) is 3-benzyl-5-[6-[4-(2-chlorophenoxy)piperidin-1-yl]pyridazin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzyl-5-[6-[4-(2-chlorophenoxy)piperidin-1-yl]pyridazin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-benzyl-5-[6-[4-(2-chlorophenoxy)piperidin-1-yl]pyridazin-3-yl]-1,2,4-oxadiazole is Clc1ccccc1OC1CCN(c2ccc(-c3nc(Cc4ccccc4)no3)nn2)CC1.
What is the InChIKey of 3-benzyl-5-[6-[4-(2-chlorophenoxy)piperidin-1-yl]pyridazin-3-yl]-1,2,4-oxadiazole?
The InChIKey is OTXWBDKNIYLSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c25-19-8-4-5-9-21(19)31-18-12-14-30(15-13-18)23-11-10-20(27-28-23)24-26-22(29-32-24)16-17-6-2-1-3-7-17/h1-11,18H,12-16H2.
What are the key properties of 3-benzyl-5-[6-[4-(2-chlorophenoxy)piperidin-1-yl]pyridazin-3-yl]-1,2,4-oxadiazole?
3-benzyl-5-[6-[4-(2-chlorophenoxy)piperidin-1-yl]pyridazin-3-yl]-1,2,4-oxadiazole has a molecular weight of 447.93 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[6-[4-(2-chlorophenoxy)piperidin-1-yl]pyridazin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 16732296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).