2-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-1,3-oxazole

C23H26N4O3 — CID 71452880

IUPAC2-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-1,3-oxazole
SMILESO=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc(-c4ncco4)cc3)CC2)cc1
InChIInChI=1S/C23H26N4O3/c28-27(29)22-7-3-20(4-8-22)10-13-26-16-14-25(15-17-26)12-9-19-1-5-21(6-2-19)23-24-11-18-30-23/h1-8,11,18H,9-10,12-17H2
InChIKeyDZKJEZQWMOTXBR-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.65
Rot. Bonds8

About 2-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-1,3-oxazole

2-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-1,3-oxazole (PubChem CID 71452880) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-1,3-oxazole
PubChem CID71452880
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-1,3-oxazole
SMILESO=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc(-c4ncco4)cc3)CC2)cc1
InChIInChI=1S/C23H26N4O3/c28-27(29)22-7-3-20(4-8-22)10-13-26-16-14-25(15-17-26)12-9-19-1-5-21(6-2-19)23-24-11-18-30-23/h1-8,11,18H,9-10,12-17H2
InChIKeyDZKJEZQWMOTXBR-UHFFFAOYSA-N
XLogP3.65
TPSA75.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-1,3-oxazole?
The IUPAC name of 2-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-1,3-oxazole (CID 71452880) is 2-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-1,3-oxazole.
What is the SMILES notation for 2-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-1,3-oxazole?
The canonical SMILES for 2-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-1,3-oxazole is O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc(-c4ncco4)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-1,3-oxazole?
The InChIKey is DZKJEZQWMOTXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c28-27(29)22-7-3-20(4-8-22)10-13-26-16-14-25(15-17-26)12-9-19-1-5-21(6-2-19)23-24-11-18-30-23/h1-8,11,18H,9-10,12-17H2.
What are the key properties of 2-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-1,3-oxazole?
2-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-1,3-oxazole has a molecular weight of 406.49 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-1,3-oxazole is sourced from PubChem (CID 71452880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).