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

C18H17ClN6O3 — CID 26044514

IUPAC3-(4-chlorophenyl)-5-[[4-(3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccnc1N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C18H17ClN6O3/c19-14-5-3-13(4-6-14)17-21-16(28-22-17)12-23-8-10-24(11-9-23)18-15(25(26)27)2-1-7-20-18/h1-7H,8-12H2
InChIKeyLMBSYRQOBOGSLA-UHFFFAOYSA-N
MW400.83 g/mol
LogP3.02
Rot. Bonds5

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

3-(4-chlorophenyl)-5-[[4-(3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 26044514) has the molecular formula C18H17ClN6O3 and a molecular weight of 400.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[[4-(3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[[4-(3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID26044514
Molecular FormulaC18H17ClN6O3
Molecular Weight400.83 g/mol
Exact Mass400.11
IUPAC Name3-(4-chlorophenyl)-5-[[4-(3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccnc1N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C18H17ClN6O3/c19-14-5-3-13(4-6-14)17-21-16(28-22-17)12-23-8-10-24(11-9-23)18-15(25(26)27)2-1-7-20-18/h1-7H,8-12H2
InChIKeyLMBSYRQOBOGSLA-UHFFFAOYSA-N
XLogP3.02
TPSA101.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 55501872
1-[(2-fluorophenyl)methyl]-4-(3-nitro-2-pyridinyl)piperazine
CID 9109597
2-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031944
3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanamide
CID 34526668
3-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015572
3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 46573079
[3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752611
2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-6-fluorobenzonitrile
CID 37122929
4-[4-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide
CID 86969607
1-(2-methylpropyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 165448313
2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 119134449
1-[4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 55501508

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[[4-(3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[[4-(3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 26044514) is 3-(4-chlorophenyl)-5-[[4-(3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[[4-(3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[[4-(3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is O=[N+]([O-])c1cccnc1N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[[4-(3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is LMBSYRQOBOGSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O3/c19-14-5-3-13(4-6-14)17-21-16(28-22-17)12-23-8-10-24(11-9-23)18-15(25(26)27)2-1-7-20-18/h1-7H,8-12H2.
What are the key properties of 3-(4-chlorophenyl)-5-[[4-(3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-[[4-(3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 400.83 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[[4-(3-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 26044514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).