3-[(3-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole

C13H16N4O — CID 106408712

IUPAC3-[(3-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
SMILESc1ccc(C2CN(Cc3ncon3)CCN2)cc1
InChIInChI=1S/C13H16N4O/c1-2-4-11(5-3-1)12-8-17(7-6-14-12)9-13-15-10-18-16-13/h1-5,10,12,14H,6-9H2
InChIKeyILMUXNRKDFRUAX-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.22
Rot. Bonds3

About 3-[(3-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole

3-[(3-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole (PubChem CID 106408712) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 3-[(3-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
PubChem CID106408712
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name3-[(3-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
SMILESc1ccc(C2CN(Cc3ncon3)CCN2)cc1
InChIInChI=1S/C13H16N4O/c1-2-4-11(5-3-1)12-8-17(7-6-14-12)9-13-15-10-18-16-13/h1-5,10,12,14H,6-9H2
InChIKeyILMUXNRKDFRUAX-UHFFFAOYSA-N
XLogP1.22
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3-phenyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole
CID 106408941
5-ethyl-3-[[(3S)-3-phenylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 124757385
(3S)-1-benzyl-3-phenylpiperazine
CID 51910764
5-[(3-phenylpiperazin-1-yl)methyl]-1,2-oxazole
CID 114186803
3,5-dimethyl-4-[(3-phenylpiperazin-1-yl)methyl]-1,2-oxazole
CID 79238201
1-[(E)-3-chloroprop-2-enyl]-3-phenylpiperazine
CID 107901367
1-(2,2-difluoroethyl)-3-phenylpiperazine
CID 64834472
1-[(2,5-difluorophenyl)methyl]-3-phenylpiperazine
CID 64832271
(3S,4R)-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrolidine-3,4-diol
CID 115278433
3-phenyl-1-(pyridin-4-ylmethyl)-1,4-diazepane
CID 64857270
1-[(5-bromothiophen-3-yl)methyl]-3-phenylpiperazine
CID 166432752
3-[(3-cyclohexyl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazole
CID 106408595

Frequently Asked Questions

What is the IUPAC name of 3-[(3-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(3-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole (CID 106408712) is 3-[(3-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole is c1ccc(C2CN(Cc3ncon3)CCN2)cc1.
What is the InChIKey of 3-[(3-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is ILMUXNRKDFRUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-2-4-11(5-3-1)12-8-17(7-6-14-12)9-13-15-10-18-16-13/h1-5,10,12,14H,6-9H2.
What are the key properties of 3-[(3-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
3-[(3-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 244.30 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 106408712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).