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

C22H25ClN4O2 — CID 29415351

IUPAC5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole
SMILESCCOc1ccccc1-c1noc(CN2CCN(Cc3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C22H25ClN4O2/c1-2-28-20-9-4-3-8-19(20)22-24-21(29-25-22)16-27-12-10-26(11-13-27)15-17-6-5-7-18(23)14-17/h3-9,14H,2,10-13,15-16H2,1H3
InChIKeyNFGRHOMQUBGPFX-UHFFFAOYSA-N
MW412.92 g/mol
LogP4.11
Rot. Bonds7

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

5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 29415351) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole
PubChem CID29415351
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole
SMILESCCOc1ccccc1-c1noc(CN2CCN(Cc3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C22H25ClN4O2/c1-2-28-20-9-4-3-8-19(20)22-24-21(29-25-22)16-27-12-10-26(11-13-27)15-17-6-5-7-18(23)14-17/h3-9,14H,2,10-13,15-16H2,1H3
InChIKeyNFGRHOMQUBGPFX-UHFFFAOYSA-N
XLogP4.11
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 33020173
3-(2-methoxyphenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30728604
2-[4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]phenol
CID 17440213
3-(2-ethoxyphenyl)-5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 16593438
3-(4-fluorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30728444
5-[[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 86895370
3-(2-chlorophenyl)-5-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 137458185
3-(4-chlorophenyl)-5-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30729741
2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 18136323
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-chlorophenyl)sulfanylacetate
CID 41404824
N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 115279651
1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 55500458

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole (CID 29415351) is 5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole is CCOc1ccccc1-c1noc(CN2CCN(Cc3cccc(Cl)c3)CC2)n1.
What is the InChIKey of 5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is NFGRHOMQUBGPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-2-28-20-9-4-3-8-19(20)22-24-21(29-25-22)16-27-12-10-26(11-13-27)15-17-6-5-7-18(23)14-17/h3-9,14H,2,10-13,15-16H2,1H3.
What are the key properties of 5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole?
5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 412.92 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 29415351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).