2-(3-chlorophenyl)-4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole

C22H24ClN3O2 — CID 55831124

IUPAC2-(3-chlorophenyl)-4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole
SMILESCOc1ccc(N2CCCN(Cc3coc(-c4cccc(Cl)c4)n3)CC2)cc1
InChIInChI=1S/C22H24ClN3O2/c1-27-21-8-6-20(7-9-21)26-11-3-10-25(12-13-26)15-19-16-28-22(24-19)17-4-2-5-18(23)14-17/h2,4-9,14,16H,3,10-13,15H2,1H3
InChIKeyOQTFTWDMLMVGJZ-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.72
Rot. Bonds5

About 2-(3-chlorophenyl)-4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole

2-(3-chlorophenyl)-4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole (PubChem CID 55831124) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole
PubChem CID55831124
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name2-(3-chlorophenyl)-4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole
SMILESCOc1ccc(N2CCCN(Cc3coc(-c4cccc(Cl)c4)n3)CC2)cc1
InChIInChI=1S/C22H24ClN3O2/c1-27-21-8-6-20(7-9-21)26-11-3-10-25(12-13-26)15-19-16-28-22(24-19)17-4-2-5-18(23)14-17/h2,4-9,14,16H,3,10-13,15H2,1H3
InChIKeyOQTFTWDMLMVGJZ-UHFFFAOYSA-N
XLogP4.72
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-(3-chlorophenyl)-4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole 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 2-(3-chlorophenyl)-4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole?
The IUPAC name of 2-(3-chlorophenyl)-4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole (CID 55831124) is 2-(3-chlorophenyl)-4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 2-(3-chlorophenyl)-4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole is COc1ccc(N2CCCN(Cc3coc(-c4cccc(Cl)c4)n3)CC2)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole?
The InChIKey is OQTFTWDMLMVGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-27-21-8-6-20(7-9-21)26-11-3-10-25(12-13-26)15-19-16-28-22(24-19)17-4-2-5-18(23)14-17/h2,4-9,14,16H,3,10-13,15H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole?
2-(3-chlorophenyl)-4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole has a molecular weight of 397.91 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 55831124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).