1-(2-methoxyacetyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one

C20H24N2O3S — CID 110230003

IUPAC1-(2-methoxyacetyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOCC(=O)N1CCN(C)C(=O)C(Cc2ccc(-c3cccs3)cc2)C1
InChIInChI=1S/C20H24N2O3S/c1-21-9-10-22(19(23)14-25-2)13-17(20(21)24)12-15-5-7-16(8-6-15)18-4-3-11-26-18/h3-8,11,17H,9-10,12-14H2,1-2H3
InChIKeyIWPYXHHQXSBVHY-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.52
Rot. Bonds5

About 1-(2-methoxyacetyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one

1-(2-methoxyacetyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110230003) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-(2-methoxyacetyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-methoxyacetyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID110230003
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name1-(2-methoxyacetyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOCC(=O)N1CCN(C)C(=O)C(Cc2ccc(-c3cccs3)cc2)C1
InChIInChI=1S/C20H24N2O3S/c1-21-9-10-22(19(23)14-25-2)13-17(20(21)24)12-15-5-7-16(8-6-15)18-4-3-11-26-18/h3-8,11,17H,9-10,12-14H2,1-2H3
InChIKeyIWPYXHHQXSBVHY-UHFFFAOYSA-N
XLogP2.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2-methoxyacetyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one 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 1-(2-methoxyacetyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(2-methoxyacetyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one (CID 110230003) is 1-(2-methoxyacetyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-methoxyacetyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-methoxyacetyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one is COCC(=O)N1CCN(C)C(=O)C(Cc2ccc(-c3cccs3)cc2)C1.
What is the InChIKey of 1-(2-methoxyacetyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is IWPYXHHQXSBVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-21-9-10-22(19(23)14-25-2)13-17(20(21)24)12-15-5-7-16(8-6-15)18-4-3-11-26-18/h3-8,11,17H,9-10,12-14H2,1-2H3.
What are the key properties of 1-(2-methoxyacetyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
1-(2-methoxyacetyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 372.49 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyacetyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110230003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).