2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

C21H26N6O5 — CID 55839140

IUPAC2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCc1cc(C(=O)N2CCN(CC(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)CC2)on1
InChIInChI=1S/C21H26N6O5/c1-16-14-19(32-22-16)21(29)26-8-6-23(7-9-26)15-20(28)25-12-10-24(11-13-25)17-4-2-3-5-18(17)27(30)31/h2-5,14H,6-13,15H2,1H3
InChIKeyUXLVBECXNGPEJA-UHFFFAOYSA-N
MW442.48 g/mol
LogP1.00
Rot. Bonds5

About 2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 55839140) has the molecular formula C21H26N6O5 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID55839140
Molecular FormulaC21H26N6O5
Molecular Weight442.48 g/mol
Exact Mass442.20
IUPAC Name2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCc1cc(C(=O)N2CCN(CC(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)CC2)on1
InChIInChI=1S/C21H26N6O5/c1-16-14-19(32-22-16)21(29)26-8-6-23(7-9-26)15-20(28)25-12-10-24(11-13-25)17-4-2-3-5-18(17)27(30)31/h2-5,14H,6-13,15H2,1H3
InChIKeyUXLVBECXNGPEJA-UHFFFAOYSA-N
XLogP1.00
TPSA116.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 51.00
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

(3-methyl-1,2-oxazol-5-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825860
(3-methyl-1,2-oxazol-5-yl)-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]methanone
CID 87017671
2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27007991
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 55543869
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55437125
2-(4-hydroxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 78806226
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 46489625
(5-cyclopropyl-1,2-oxazol-3-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 17420897
N-(2-fluorophenyl)-2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetamide
CID 78882336
N-(5-methyl-1,2-oxazol-3-yl)-3-[4-(2-nitrophenyl)piperazin-1-yl]propanamide
CID 38065563
N-(2-ethylphenyl)-2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetamide
CID 27852116
[4-(2-nitrophenyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 51311705

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (CID 55839140) is 2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is Cc1cc(C(=O)N2CCN(CC(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)CC2)on1.
What is the InChIKey of 2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is UXLVBECXNGPEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O5/c1-16-14-19(32-22-16)21(29)26-8-6-23(7-9-26)15-20(28)25-12-10-24(11-13-25)17-4-2-3-5-18(17)27(30)31/h2-5,14H,6-13,15H2,1H3.
What are the key properties of 2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 442.48 g/mol, XLogP of 1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55839140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).