3-benzyl-5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

C21H23ClN4O — CID 35101653

IUPAC3-benzyl-5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESClc1ccc(CN2CCN(Cc3nc(Cc4ccccc4)no3)CC2)cc1
InChIInChI=1S/C21H23ClN4O/c22-19-8-6-18(7-9-19)15-25-10-12-26(13-11-25)16-21-23-20(24-27-21)14-17-4-2-1-3-5-17/h1-9H,10-16H2
InChIKeyMJQWECHNOABJSL-UHFFFAOYSA-N
MW382.90 g/mol
LogP3.63
Rot. Bonds6

About 3-benzyl-5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

3-benzyl-5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 35101653) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is 3-benzyl-5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzyl-5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID35101653
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name3-benzyl-5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESClc1ccc(CN2CCN(Cc3nc(Cc4ccccc4)no3)CC2)cc1
InChIInChI=1S/C21H23ClN4O/c22-19-8-6-18(7-9-19)15-25-10-12-26(13-11-25)16-21-23-20(24-27-21)14-17-4-2-1-3-5-17/h1-9H,10-16H2
InChIKeyMJQWECHNOABJSL-UHFFFAOYSA-N
XLogP3.63
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 39755777
(3S,4R)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 79410414
3-benzyl-5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 119906219
(3R)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol
CID 63365319
[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 18523550
[1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120773741
3-[(4-bromophenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 62310452
3-benzyl-5-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 86773469
[1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanol
CID 62021565
[1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120773740
1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpiperidin-4-amine
CID 79874615
3-benzyl-5-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 38870928

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-benzyl-5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 35101653) is 3-benzyl-5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzyl-5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-benzyl-5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is Clc1ccc(CN2CCN(Cc3nc(Cc4ccccc4)no3)CC2)cc1.
What is the InChIKey of 3-benzyl-5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is MJQWECHNOABJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O/c22-19-8-6-18(7-9-19)15-25-10-12-26(13-11-25)16-21-23-20(24-27-21)14-17-4-2-1-3-5-17/h1-9H,10-16H2.
What are the key properties of 3-benzyl-5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-benzyl-5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 382.90 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 35101653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).