1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

C21H25N3O3S — CID 45159435

IUPAC1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
SMILESCSCC(=O)N1CC(=O)N(Cc2ccccc2)CC(OCc2ccccn2)C1
InChIInChI=1S/C21H25N3O3S/c1-28-16-21(26)24-13-19(27-15-18-9-5-6-10-22-18)12-23(20(25)14-24)11-17-7-3-2-4-8-17/h2-10,19H,11-16H2,1H3
InChIKeyVXQKBTUPHXUSEO-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.20
Rot. Bonds7

About 1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 45159435) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
PubChem CID45159435
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
SMILESCSCC(=O)N1CC(=O)N(Cc2ccccc2)CC(OCc2ccccn2)C1
InChIInChI=1S/C21H25N3O3S/c1-28-16-21(26)24-13-19(27-15-18-9-5-6-10-22-18)12-23(20(25)14-24)11-17-7-3-2-4-8-17/h2-10,19H,11-16H2,1H3
InChIKeyVXQKBTUPHXUSEO-UHFFFAOYSA-N
XLogP2.20
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-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-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of 1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (CID 45159435) is 1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for 1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for 1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is CSCC(=O)N1CC(=O)N(Cc2ccccc2)CC(OCc2ccccn2)C1.
What is the InChIKey of 1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is VXQKBTUPHXUSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-28-16-21(26)24-13-19(27-15-18-9-5-6-10-22-18)12-23(20(25)14-24)11-17-7-3-2-4-8-17/h2-10,19H,11-16H2,1H3.
What are the key properties of 1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 399.52 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 45159435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).