ethyl 2-[4-[[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetate

C19H22N4O4 — CID 22894670

IUPACethyl 2-[4-[[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetate
SMILES[C-]#[N+]c1ccc(C2=NOC(CN3CCN(CC(=O)OCC)C(=O)C3)C2)cc1
InChIInChI=1S/C19H22N4O4/c1-3-26-19(25)13-23-9-8-22(12-18(23)24)11-16-10-17(21-27-16)14-4-6-15(20-2)7-5-14/h4-7,16H,3,8-13H2,1H3
InChIKeyRKHIRPOBSQILMZ-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.44
Rot. Bonds6

About ethyl 2-[4-[[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetate

ethyl 2-[4-[[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetate (PubChem CID 22894670) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl 2-[4-[[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetate
PubChem CID22894670
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Nameethyl 2-[4-[[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetate
SMILES[C-]#[N+]c1ccc(C2=NOC(CN3CCN(CC(=O)OCC)C(=O)C3)C2)cc1
InChIInChI=1S/C19H22N4O4/c1-3-26-19(25)13-23-9-8-22(12-18(23)24)11-16-10-17(21-27-16)14-4-6-15(20-2)7-5-14/h4-7,16H,3,8-13H2,1H3
InChIKeyRKHIRPOBSQILMZ-UHFFFAOYSA-N
XLogP1.44
TPSA75.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetate 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 ethyl 2-[4-[[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetate (CID 22894670) is ethyl 2-[4-[[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetate is [C-]#[N+]c1ccc(C2=NOC(CN3CCN(CC(=O)OCC)C(=O)C3)C2)cc1.
What is the InChIKey of ethyl 2-[4-[[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetate?
The InChIKey is RKHIRPOBSQILMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-3-26-19(25)13-23-9-8-22(12-18(23)24)11-16-10-17(21-27-16)14-4-6-15(20-2)7-5-14/h4-7,16H,3,8-13H2,1H3.
What are the key properties of ethyl 2-[4-[[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetate?
ethyl 2-[4-[[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetate has a molecular weight of 370.41 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-oxopiperazin-1-yl]acetate is sourced from PubChem (CID 22894670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).