3-methyl-5-[[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methyl]-1,2-oxazole

C20H21N5O3 — CID 133408182

IUPAC3-methyl-5-[[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methyl]-1,2-oxazole
SMILESCc1cc(CN2CCN(c3ccc([N+](=O)[O-])c(-c4ccccc4)n3)CC2)on1
InChIInChI=1S/C20H21N5O3/c1-15-13-17(28-22-15)14-23-9-11-24(12-10-23)19-8-7-18(25(26)27)20(21-19)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyIAWOARLNOMUDEJ-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.28
Rot. Bonds5

About 3-methyl-5-[[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methyl]-1,2-oxazole

3-methyl-5-[[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methyl]-1,2-oxazole (PubChem CID 133408182) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-methyl-5-[[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methyl]-1,2-oxazole
PubChem CID133408182
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name3-methyl-5-[[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methyl]-1,2-oxazole
SMILESCc1cc(CN2CCN(c3ccc([N+](=O)[O-])c(-c4ccccc4)n3)CC2)on1
InChIInChI=1S/C20H21N5O3/c1-15-13-17(28-22-15)14-23-9-11-24(12-10-23)19-8-7-18(25(26)27)20(21-19)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyIAWOARLNOMUDEJ-UHFFFAOYSA-N
XLogP3.28
TPSA88.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-methyl-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine
CID 133407191
2-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]acetamide
CID 133408202
4-(5-nitro-6-phenyl-2-pyridinyl)morpholine
CID 133407232
1-[(5-chloro-2-pyridinyl)methyl]-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine
CID 133465658
N,N-dimethyl-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine-1-carboxamide
CID 133409262
2-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-N-phenylacetamide
CID 133408645
3-methyl-5-[[4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,2-oxazole
CID 71908110
3-methyl-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazole
CID 33198749
1,3-dimethyl-5-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazol-4-amine
CID 133493134
4-(5-nitro-6-phenyl-2-pyridinyl)-1,4-thiazepane
CID 133409700
5-[[4-(6-bromo-8-chloroquinolin-2-yl)piperazin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 133436401
(4-methoxyphenyl)-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methanone
CID 133408833

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methyl]-1,2-oxazole (CID 133408182) is 3-methyl-5-[[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methyl]-1,2-oxazole is Cc1cc(CN2CCN(c3ccc([N+](=O)[O-])c(-c4ccccc4)n3)CC2)on1.
What is the InChIKey of 3-methyl-5-[[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methyl]-1,2-oxazole?
The InChIKey is IAWOARLNOMUDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-15-13-17(28-22-15)14-23-9-11-24(12-10-23)19-8-7-18(25(26)27)20(21-19)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 3-methyl-5-[[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methyl]-1,2-oxazole?
3-methyl-5-[[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methyl]-1,2-oxazole has a molecular weight of 379.42 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 133408182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).