2-[2-(azepan-1-yl)ethylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

C19H30N2OS — CID 134064400

IUPAC2-[2-(azepan-1-yl)ethylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSCCN2CCCCCC2)c(C)c1
InChIInChI=1S/C19H30N2OS/c1-15-12-16(2)19(17(3)13-15)20-18(22)14-23-11-10-21-8-6-4-5-7-9-21/h12-13H,4-11,14H2,1-3H3,(H,20,22)
InChIKeyAAOALXSHFPGWSN-UHFFFAOYSA-N
MW334.53 g/mol
LogP4.16
Rot. Bonds6

About 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

2-[2-(azepan-1-yl)ethylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 134064400) has the molecular formula C19H30N2OS and a molecular weight of 334.53 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID134064400
Molecular FormulaC19H30N2OS
Molecular Weight334.53 g/mol
Exact Mass334.21
IUPAC Name2-[2-(azepan-1-yl)ethylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSCCN2CCCCCC2)c(C)c1
InChIInChI=1S/C19H30N2OS/c1-15-12-16(2)19(17(3)13-15)20-18(22)14-23-11-10-21-8-6-4-5-7-9-21/h12-13H,4-11,14H2,1-3H3,(H,20,22)
InChIKeyAAOALXSHFPGWSN-UHFFFAOYSA-N
XLogP4.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-piperidin-1-yl-N-(2,4,6-trimethylphenyl)propanamide
CID 683819
4-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide
CID 3078502
2-[2-(azepan-1-yl)ethylsulfanyl]-N-phenylacetamide
CID 134064612
3-(4-methylpiperazin-1-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 110858181
2-[2-(azepan-1-yl)ethylsulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 134064908
2-[(3S)-3-methylpiperidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 2681954
3-(4-methylpiperidin-1-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 109014565
2-[(3R)-3-aminopiperidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 102977555
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 134064419
3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237231
N-(3,5-dimethylphenyl)-3-piperidin-1-ylpropanamide
CID 771509

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (CID 134064400) is 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CSCCN2CCCCCC2)c(C)c1.
What is the InChIKey of 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is AAOALXSHFPGWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2OS/c1-15-12-16(2)19(17(3)13-15)20-18(22)14-23-11-10-21-8-6-4-5-7-9-21/h12-13H,4-11,14H2,1-3H3,(H,20,22).
What are the key properties of 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[2-(azepan-1-yl)ethylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 334.53 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 134064400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).