3-[4-(1-benzylpiperidin-4-yl)butyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole

C24H28N4O3 — CID 19959291

IUPAC3-[4-(1-benzylpiperidin-4-yl)butyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nc(CCCCC3CCN(Cc4ccccc4)CC3)no2)cc1
InChIInChI=1S/C24H28N4O3/c29-28(30)22-12-10-21(11-13-22)24-25-23(26-31-24)9-5-4-6-19-14-16-27(17-15-19)18-20-7-2-1-3-8-20/h1-3,7-8,10-13,19H,4-6,9,14-18H2
InChIKeyDEMFZXRPRNBEPQ-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.27
Rot. Bonds9

About 3-[4-(1-benzylpiperidin-4-yl)butyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole

3-[4-(1-benzylpiperidin-4-yl)butyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 19959291) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[4-(1-benzylpiperidin-4-yl)butyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(1-benzylpiperidin-4-yl)butyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID19959291
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name3-[4-(1-benzylpiperidin-4-yl)butyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nc(CCCCC3CCN(Cc4ccccc4)CC3)no2)cc1
InChIInChI=1S/C24H28N4O3/c29-28(30)22-12-10-21(11-13-22)24-25-23(26-31-24)9-5-4-6-19-14-16-27(17-15-19)18-20-7-2-1-3-8-20/h1-3,7-8,10-13,19H,4-6,9,14-18H2
InChIKeyDEMFZXRPRNBEPQ-UHFFFAOYSA-N
XLogP5.27
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide
CID 19959136
N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-(3-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid
CID 67703794
N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide;but-2-enedioic acid
CID 67703749
N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide
CID 19959265
3-[[4-(2-phenylethyl)piperidin-1-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole
CID 112815198
[4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42691953
N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid
CID 67703873
N-methyl-1-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922494
1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-amine
CID 62068171
3-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,2,4-oxadiazole
CID 86992257
1-benzyl-4-[3-(5-methoxy-2-nitrophenyl)propyl]piperidine
CID 58181207
N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 19959172

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-benzylpiperidin-4-yl)butyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(1-benzylpiperidin-4-yl)butyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole (CID 19959291) is 3-[4-(1-benzylpiperidin-4-yl)butyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(1-benzylpiperidin-4-yl)butyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(1-benzylpiperidin-4-yl)butyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(-c2nc(CCCCC3CCN(Cc4ccccc4)CC3)no2)cc1.
What is the InChIKey of 3-[4-(1-benzylpiperidin-4-yl)butyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is DEMFZXRPRNBEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c29-28(30)22-12-10-21(11-13-22)24-25-23(26-31-24)9-5-4-6-19-14-16-27(17-15-19)18-20-7-2-1-3-8-20/h1-3,7-8,10-13,19H,4-6,9,14-18H2.
What are the key properties of 3-[4-(1-benzylpiperidin-4-yl)butyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole?
3-[4-(1-benzylpiperidin-4-yl)butyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 420.51 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-benzylpiperidin-4-yl)butyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 19959291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).