5-[(4-octylpiperazin-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole

C21H32N4O — CID 155566908

IUPAC5-[(4-octylpiperazin-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole
SMILESCCCCCCCCN1CCN(Cc2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C21H32N4O/c1-2-3-4-5-6-10-13-24-14-16-25(17-15-24)18-20-22-21(23-26-20)19-11-8-7-9-12-19/h7-9,11-12H,2-6,10,13-18H2,1H3
InChIKeyXDWDIWZHIBVUCG-UHFFFAOYSA-N
MW356.51 g/mol
LogP4.21
Rot. Bonds10

About 5-[(4-octylpiperazin-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole

5-[(4-octylpiperazin-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 155566908) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is 5-[(4-octylpiperazin-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-octylpiperazin-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID155566908
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name5-[(4-octylpiperazin-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole
SMILESCCCCCCCCN1CCN(Cc2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C21H32N4O/c1-2-3-4-5-6-10-13-24-14-16-25(17-15-24)18-20-22-21(23-26-20)19-11-8-7-9-12-19/h7-9,11-12H,2-6,10,13-18H2,1H3
InChIKeyXDWDIWZHIBVUCG-UHFFFAOYSA-N
XLogP4.21
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[3-(4,7-diethyl-1,4,7-triazonan-1-yl)propyl]-3-phenyl-1,2,4-oxadiazole
CID 166258341
5-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 9047136
5-[3-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazole
CID 55446107
5-pentyl-3-phenyl-1,2,4-oxadiazole
CID 19658049
4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-ol
CID 80702356
N,N-diethyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-sulfonamide
CID 29473914
2-methoxy-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 86924494
3-(4-methylphenyl)-5-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 47007090
N-ethyl-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboxamide
CID 86912395
3-[(4-methylpiperazin-1-yl)methyl]-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazole
CID 72841088
5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 750957
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 1318256

Frequently Asked Questions

What is the IUPAC name of 5-[(4-octylpiperazin-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-octylpiperazin-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole (CID 155566908) is 5-[(4-octylpiperazin-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-octylpiperazin-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-octylpiperazin-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole is CCCCCCCCN1CCN(Cc2nc(-c3ccccc3)no2)CC1.
What is the InChIKey of 5-[(4-octylpiperazin-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is XDWDIWZHIBVUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O/c1-2-3-4-5-6-10-13-24-14-16-25(17-15-24)18-20-22-21(23-26-20)19-11-8-7-9-12-19/h7-9,11-12H,2-6,10,13-18H2,1H3.
What are the key properties of 5-[(4-octylpiperazin-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole?
5-[(4-octylpiperazin-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 356.51 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-octylpiperazin-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 155566908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).