(4-benzylpiperazin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone

C18H22N4O4 — CID 15945538

IUPAC(4-benzylpiperazin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone
SMILESCC(C)c1onc(C(=O)N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O4/c1-13(2)17-16(22(24)25)15(19-26-17)18(23)21-10-8-20(9-11-21)12-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3
InChIKeyLANGVIPZIQGPJB-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.66
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone

(4-benzylpiperazin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone (PubChem CID 15945538) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone
PubChem CID15945538
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name(4-benzylpiperazin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone
SMILESCC(C)c1onc(C(=O)N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O4/c1-13(2)17-16(22(24)25)15(19-26-17)18(23)21-10-8-20(9-11-21)12-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3
InChIKeyLANGVIPZIQGPJB-UHFFFAOYSA-N
XLogP2.66
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.66
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'}

Analyze (4-benzylpiperazin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone (CID 15945538) is (4-benzylpiperazin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone is CC(C)c1onc(C(=O)N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of (4-benzylpiperazin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone?
The InChIKey is LANGVIPZIQGPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-13(2)17-16(22(24)25)15(19-26-17)18(23)21-10-8-20(9-11-21)12-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone?
(4-benzylpiperazin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone has a molecular weight of 358.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 15945538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).