methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate

C21H22N4O3 — CID 42291245

IUPACmethyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1
InChIInChI=1S/C21H22N4O3/c1-27-21(26)17-7-9-18(10-8-17)25-13-11-24(12-14-25)15-19-22-20(23-28-19)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
InChIKeyWBSZHRPZBLDCIU-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.85
Rot. Bonds5

About methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate

methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate (PubChem CID 42291245) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate
PubChem CID42291245
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namemethyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1
InChIInChI=1S/C21H22N4O3/c1-27-21(26)17-7-9-18(10-8-17)25-13-11-24(12-14-25)15-19-22-20(23-28-19)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
InChIKeyWBSZHRPZBLDCIU-UHFFFAOYSA-N
XLogP2.85
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 42244095
5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 750957
5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 8592317
2-methoxy-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 86924494
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 26113719
3-(4-methylsulfanylphenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 46859002
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 1318256
methyl 4-[[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 50780390
methyl 4-chloro-3-[[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 38115267
methyl 4-[5-[[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 133111475
methyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyloxy]benzoate
CID 9192156
methyl 4-[5-[(3-acetamidopyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 56905703

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate (CID 42291245) is methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate?
The InChIKey is WBSZHRPZBLDCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-27-21(26)17-7-9-18(10-8-17)25-13-11-24(12-14-25)15-19-22-20(23-28-19)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3.
What are the key properties of methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate?
methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate has a molecular weight of 378.43 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 42291245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).