azepan-1-yl-(2-benzylsulfanylphenyl)methanone

C20H23NOS — CID 895182

IUPACazepan-1-yl-(2-benzylsulfanylphenyl)methanone
SMILESO=C(c1ccccc1SCc1ccccc1)N1CCCCCC1
InChIInChI=1S/C20H23NOS/c22-20(21-14-8-1-2-9-15-21)18-12-6-7-13-19(18)23-16-17-10-4-3-5-11-17/h3-7,10-13H,1-2,8-9,14-16H2
InChIKeyNYXGPMFHWGJCAX-UHFFFAOYSA-N
MW325.48 g/mol
LogP5.00
Rot. Bonds4

About azepan-1-yl-(2-benzylsulfanylphenyl)methanone

azepan-1-yl-(2-benzylsulfanylphenyl)methanone (PubChem CID 895182) has the molecular formula C20H23NOS and a molecular weight of 325.48 g/mol. Its IUPAC name is azepan-1-yl-(2-benzylsulfanylphenyl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(2-benzylsulfanylphenyl)methanone
PubChem CID895182
Molecular FormulaC20H23NOS
Molecular Weight325.48 g/mol
Exact Mass325.15
IUPAC Nameazepan-1-yl-(2-benzylsulfanylphenyl)methanone
SMILESO=C(c1ccccc1SCc1ccccc1)N1CCCCCC1
InChIInChI=1S/C20H23NOS/c22-20(21-14-8-1-2-9-15-21)18-12-6-7-13-19(18)23-16-17-10-4-3-5-11-17/h3-7,10-13H,1-2,8-9,14-16H2
InChIKeyNYXGPMFHWGJCAX-UHFFFAOYSA-N
XLogP5.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze azepan-1-yl-(2-benzylsulfanylphenyl)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 azepan-1-yl-(2-benzylsulfanylphenyl)methanone?
The IUPAC name of azepan-1-yl-(2-benzylsulfanylphenyl)methanone (CID 895182) is azepan-1-yl-(2-benzylsulfanylphenyl)methanone.
What is the SMILES notation for azepan-1-yl-(2-benzylsulfanylphenyl)methanone?
The canonical SMILES for azepan-1-yl-(2-benzylsulfanylphenyl)methanone is O=C(c1ccccc1SCc1ccccc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(2-benzylsulfanylphenyl)methanone?
The InChIKey is NYXGPMFHWGJCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NOS/c22-20(21-14-8-1-2-9-15-21)18-12-6-7-13-19(18)23-16-17-10-4-3-5-11-17/h3-7,10-13H,1-2,8-9,14-16H2.
What are the key properties of azepan-1-yl-(2-benzylsulfanylphenyl)methanone?
azepan-1-yl-(2-benzylsulfanylphenyl)methanone has a molecular weight of 325.48 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(2-benzylsulfanylphenyl)methanone is sourced from PubChem (CID 895182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).