2-(4-nitrophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole

C18H18N6O3 — CID 4969248

IUPAC2-(4-nitrophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(CN3CCN(c4ccccn4)CC3)o2)cc1
InChIInChI=1S/C18H18N6O3/c25-24(26)15-6-4-14(5-7-15)18-21-20-17(27-18)13-22-9-11-23(12-10-22)16-3-1-2-8-19-16/h1-8H,9-13H2
InChIKeyFKFVQCLEDSWOQT-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.36
Rot. Bonds5

About 2-(4-nitrophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole

2-(4-nitrophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole (PubChem CID 4969248) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-nitrophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
PubChem CID4969248
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name2-(4-nitrophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(CN3CCN(c4ccccn4)CC3)o2)cc1
InChIInChI=1S/C18H18N6O3/c25-24(26)15-6-4-14(5-7-15)18-21-20-17(27-18)13-22-9-11-23(12-10-22)16-3-1-2-8-19-16/h1-8H,9-13H2
InChIKeyFKFVQCLEDSWOQT-UHFFFAOYSA-N
XLogP2.36
TPSA101.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.36
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

2-(1,3-benzodioxol-5-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 22432368
2-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 31872518
N-(2-ethylphenyl)-2-[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]acetamide
CID 55364718
2-cyclopropyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 47520575
2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 8541889
1-[(5-nitrothiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine
CID 791316
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 31337841
2-[4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 78829218
N-(2-methoxyethyl)-2-[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]acetamide
CID 55432550
[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 30803811
2-(4-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 8688023
1-[(4-nitropyrazol-1-yl)methyl]-4-pyridin-2-ylpiperazine
CID 22199411

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-nitrophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole (CID 4969248) is 2-(4-nitrophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-nitrophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-nitrophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(-c2nnc(CN3CCN(c4ccccn4)CC3)o2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is FKFVQCLEDSWOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c25-24(26)15-6-4-14(5-7-15)18-21-20-17(27-18)13-22-9-11-23(12-10-22)16-3-1-2-8-19-16/h1-8H,9-13H2.
What are the key properties of 2-(4-nitrophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole?
2-(4-nitrophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 366.38 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 4969248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).