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

C22H22N4O4 — CID 16962846

IUPAC2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCc1oc(-c2ccccc2)nc1CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H22N4O4/c1-16-20(23-22(30-16)17-5-3-2-4-6-17)15-21(27)25-13-11-24(12-14-25)18-7-9-19(10-8-18)26(28)29/h2-10H,11-15H2,1H3
InChIKeyMWWOTMBNQVNONE-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.45
Rot. Bonds5

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

2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 16962846) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID16962846
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCc1oc(-c2ccccc2)nc1CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H22N4O4/c1-16-20(23-22(30-16)17-5-3-2-4-6-17)15-21(27)25-13-11-24(12-14-25)18-7-9-19(10-8-18)26(28)29/h2-10H,11-15H2,1H3
InChIKeyMWWOTMBNQVNONE-UHFFFAOYSA-N
XLogP3.45
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.45
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

1-(4-acetylpiperazin-1-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 36708636
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 31913134
4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperazine-1-carbaldehyde
CID 110371629
1-(4-methyl-1,4-diazepan-1-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 78839371
1-(4-aminopiperidin-1-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 119374953
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxy]ethanone
CID 55601779
2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 110371744
1-(4-acetylpiperazin-1-yl)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propan-1-one
CID 110647873
N,N-diethyl-2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperazin-1-yl]acetamide
CID 55513764
1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119167546
2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 5042331
2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone
CID 110419597

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 16962846) is 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is Cc1oc(-c2ccccc2)nc1CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is MWWOTMBNQVNONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-16-20(23-22(30-16)17-5-3-2-4-6-17)15-21(27)25-13-11-24(12-14-25)18-7-9-19(10-8-18)26(28)29/h2-10H,11-15H2,1H3.
What are the key properties of 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 406.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 16962846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).