N-methyl-4-methylsulfanyl-N-[(4-methylsulfanylphenyl)methyl]-2-[(2-phenoxyacetyl)amino]butanamide

C22H28N2O3S2 — CID 25163054

IUPACN-methyl-4-methylsulfanyl-N-[(4-methylsulfanylphenyl)methyl]-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C22H28N2O3S2/c1-24(15-17-9-11-19(29-3)12-10-17)22(26)20(13-14-28-2)23-21(25)16-27-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3,(H,23,25)
InChIKeyXSWHJSXIRAWQPM-UHFFFAOYSA-N
MW432.61 g/mol
LogP3.68
Rot. Bonds11

About N-methyl-4-methylsulfanyl-N-[(4-methylsulfanylphenyl)methyl]-2-[(2-phenoxyacetyl)amino]butanamide

N-methyl-4-methylsulfanyl-N-[(4-methylsulfanylphenyl)methyl]-2-[(2-phenoxyacetyl)amino]butanamide (PubChem CID 25163054) has the molecular formula C22H28N2O3S2 and a molecular weight of 432.61 g/mol. Its IUPAC name is N-methyl-4-methylsulfanyl-N-[(4-methylsulfanylphenyl)methyl]-2-[(2-phenoxyacetyl)amino]butanamide.

Molecular Properties

Compound NameN-methyl-4-methylsulfanyl-N-[(4-methylsulfanylphenyl)methyl]-2-[(2-phenoxyacetyl)amino]butanamide
PubChem CID25163054
Molecular FormulaC22H28N2O3S2
Molecular Weight432.61 g/mol
Exact Mass432.15
IUPAC NameN-methyl-4-methylsulfanyl-N-[(4-methylsulfanylphenyl)methyl]-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C22H28N2O3S2/c1-24(15-17-9-11-19(29-3)12-10-17)22(26)20(13-14-28-2)23-21(25)16-27-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3,(H,23,25)
InChIKeyXSWHJSXIRAWQPM-UHFFFAOYSA-N
XLogP3.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-methylsulfanyl-N-[(4-methylsulfanylphenyl)methyl]-2-[(2-phenoxyacetyl)amino]butanamide?
The IUPAC name of N-methyl-4-methylsulfanyl-N-[(4-methylsulfanylphenyl)methyl]-2-[(2-phenoxyacetyl)amino]butanamide (CID 25163054) is N-methyl-4-methylsulfanyl-N-[(4-methylsulfanylphenyl)methyl]-2-[(2-phenoxyacetyl)amino]butanamide.
What is the SMILES notation for N-methyl-4-methylsulfanyl-N-[(4-methylsulfanylphenyl)methyl]-2-[(2-phenoxyacetyl)amino]butanamide?
The canonical SMILES for N-methyl-4-methylsulfanyl-N-[(4-methylsulfanylphenyl)methyl]-2-[(2-phenoxyacetyl)amino]butanamide is CSCCC(NC(=O)COc1ccccc1)C(=O)N(C)Cc1ccc(SC)cc1.
What is the InChIKey of N-methyl-4-methylsulfanyl-N-[(4-methylsulfanylphenyl)methyl]-2-[(2-phenoxyacetyl)amino]butanamide?
The InChIKey is XSWHJSXIRAWQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S2/c1-24(15-17-9-11-19(29-3)12-10-17)22(26)20(13-14-28-2)23-21(25)16-27-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3,(H,23,25).
What are the key properties of N-methyl-4-methylsulfanyl-N-[(4-methylsulfanylphenyl)methyl]-2-[(2-phenoxyacetyl)amino]butanamide?
N-methyl-4-methylsulfanyl-N-[(4-methylsulfanylphenyl)methyl]-2-[(2-phenoxyacetyl)amino]butanamide has a molecular weight of 432.61 g/mol, XLogP of 3.68, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-methylsulfanyl-N-[(4-methylsulfanylphenyl)methyl]-2-[(2-phenoxyacetyl)amino]butanamide is sourced from PubChem (CID 25163054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).