2-[2-(azepan-1-yl)ethylsulfanyl]-N,N-diphenylacetamide

C22H28N2OS — CID 134064776

IUPAC2-[2-(azepan-1-yl)ethylsulfanyl]-N,N-diphenylacetamide
SMILESO=C(CSCCN1CCCCCC1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28N2OS/c25-22(19-26-18-17-23-15-9-1-2-10-16-23)24(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14H,1-2,9-10,15-19H2
InChIKeyWYGNKSRHDMUQDV-UHFFFAOYSA-N
MW368.55 g/mol
LogP4.96
Rot. Bonds7

About 2-[2-(azepan-1-yl)ethylsulfanyl]-N,N-diphenylacetamide

2-[2-(azepan-1-yl)ethylsulfanyl]-N,N-diphenylacetamide (PubChem CID 134064776) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethylsulfanyl]-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethylsulfanyl]-N,N-diphenylacetamide
PubChem CID134064776
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC Name2-[2-(azepan-1-yl)ethylsulfanyl]-N,N-diphenylacetamide
SMILESO=C(CSCCN1CCCCCC1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28N2OS/c25-22(19-26-18-17-23-15-9-1-2-10-16-23)24(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14H,1-2,9-10,15-19H2
InChIKeyWYGNKSRHDMUQDV-UHFFFAOYSA-N
XLogP4.96
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(azepan-1-yl)ethylsulfanyl]-N,N-diphenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(azepan-1-yl)ethylsulfanyl]-N-phenylacetamide
CID 134064612
[2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate
CID 56735144
1,1-diphenyl-3-(2-pyrrolidin-1-ylethyl)urea
CID 23738363
N-methyl-N-phenyl-3-piperidin-1-ylpropanamide
CID 110688340
2-[2-(azepan-1-yl)ethylsulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 134064908
N-(3-methylsulfanylpropyl)-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 118584768
N,2-diphenyl-N-(2-piperidin-1-ylethyl)acetamide
CID 23882390
N-phenyl-N-(2-piperidin-1-ylethyl)aniline
CID 3064300
N-methyl-N-[(2-pyrazol-1-ylphenyl)methyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide
CID 91764030
1-(2-phenylsulfanylethyl)piperidine;hydrochloride
CID 21317512
1-phenyl-1-(2-piperidin-1-ylethyl)hydrazine
CID 3028753
1-methyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylic acid
CID 170414123

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethylsulfanyl]-N,N-diphenylacetamide?
The IUPAC name of 2-[2-(azepan-1-yl)ethylsulfanyl]-N,N-diphenylacetamide (CID 134064776) is 2-[2-(azepan-1-yl)ethylsulfanyl]-N,N-diphenylacetamide.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethylsulfanyl]-N,N-diphenylacetamide?
The canonical SMILES for 2-[2-(azepan-1-yl)ethylsulfanyl]-N,N-diphenylacetamide is O=C(CSCCN1CCCCCC1)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[2-(azepan-1-yl)ethylsulfanyl]-N,N-diphenylacetamide?
The InChIKey is WYGNKSRHDMUQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2OS/c25-22(19-26-18-17-23-15-9-1-2-10-16-23)24(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14H,1-2,9-10,15-19H2.
What are the key properties of 2-[2-(azepan-1-yl)ethylsulfanyl]-N,N-diphenylacetamide?
2-[2-(azepan-1-yl)ethylsulfanyl]-N,N-diphenylacetamide has a molecular weight of 368.55 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethylsulfanyl]-N,N-diphenylacetamide is sourced from PubChem (CID 134064776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).