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

C26H24N4O3 — CID 126494855

IUPAC2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-4,5-diphenyl-1,3-oxazole
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3nc(-c4ccccc4)c(-c4ccccc4)o3)CC2)cc1
InChIInChI=1S/C26H24N4O3/c31-30(32)23-13-11-22(12-14-23)29-17-15-28(16-18-29)19-24-27-25(20-7-3-1-4-8-20)26(33-24)21-9-5-2-6-10-21/h1-14H,15-19H2
InChIKeyXOFGPMOPFWDUDQ-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.24
Rot. Bonds6

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

2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-4,5-diphenyl-1,3-oxazole (PubChem CID 126494855) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-4,5-diphenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-4,5-diphenyl-1,3-oxazole
PubChem CID126494855
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-4,5-diphenyl-1,3-oxazole
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3nc(-c4ccccc4)c(-c4ccccc4)o3)CC2)cc1
InChIInChI=1S/C26H24N4O3/c31-30(32)23-13-11-22(12-14-23)29-17-15-28(16-18-29)19-24-27-25(20-7-3-1-4-8-20)26(33-24)21-9-5-2-6-10-21/h1-14H,15-19H2
InChIKeyXOFGPMOPFWDUDQ-UHFFFAOYSA-N
XLogP5.24
TPSA75.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-benzylpiperazin-1-yl)methyl]-4,5-diphenyl-1,3-oxazole
CID 126495275
4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 6456473
1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine
CID 1375628
2-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-4,5-diphenyl-1,3-oxazole
CID 126494910
6-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one
CID 167440252
1-(2,2-diphenylethyl)-4-(4-nitrophenyl)piperazine
CID 2845900
1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
CID 55987768
4-[4-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide
CID 86969607
1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838664
2-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-3H-quinazolin-4-one
CID 167440241
3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 46573079
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-4,5-diphenyl-1,3-oxazole?
The IUPAC name of 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-4,5-diphenyl-1,3-oxazole (CID 126494855) is 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-4,5-diphenyl-1,3-oxazole.
What is the SMILES notation for 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-4,5-diphenyl-1,3-oxazole?
The canonical SMILES for 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-4,5-diphenyl-1,3-oxazole is O=[N+]([O-])c1ccc(N2CCN(Cc3nc(-c4ccccc4)c(-c4ccccc4)o3)CC2)cc1.
What is the InChIKey of 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-4,5-diphenyl-1,3-oxazole?
The InChIKey is XOFGPMOPFWDUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c31-30(32)23-13-11-22(12-14-23)29-17-15-28(16-18-29)19-24-27-25(20-7-3-1-4-8-20)26(33-24)21-9-5-2-6-10-21/h1-14H,15-19H2.
What are the key properties of 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-4,5-diphenyl-1,3-oxazole?
2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-4,5-diphenyl-1,3-oxazole has a molecular weight of 440.50 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-4,5-diphenyl-1,3-oxazole is sourced from PubChem (CID 126494855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).