N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide

C23H25N3O3S — CID 24597794

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
SMILESCc1ccc(C)c(-n2ccnc2SCC(=O)NCCc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C23H25N3O3S/c1-16-3-4-17(2)19(13-16)26-10-9-25-23(26)30-15-22(27)24-8-7-18-5-6-20-21(14-18)29-12-11-28-20/h3-6,9-10,13-14H,7-8,11-12,15H2,1-2H3,(H,24,27)
InChIKeyJBYHIUQFJQMIKS-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.71
Rot. Bonds7

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide (PubChem CID 24597794) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
PubChem CID24597794
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
SMILESCc1ccc(C)c(-n2ccnc2SCC(=O)NCCc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C23H25N3O3S/c1-16-3-4-17(2)19(13-16)26-10-9-25-23(26)30-15-22(27)24-8-7-18-5-6-20-21(14-18)29-12-11-28-20/h3-6,9-10,13-14H,7-8,11-12,15H2,1-2H3,(H,24,27)
InChIKeyJBYHIUQFJQMIKS-UHFFFAOYSA-N
XLogP3.71
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
CID 78861846
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,5-dimethylphenoxy)acetamide
CID 8960798
3-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-2,2-dimethylpropanamide
CID 60557721
2-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
CID 30526445
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 40685064
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24593246
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 40685052
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 32710524
N-[4-(dimethylamino)phenyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 55368161
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 16600197
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 60519002
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 3239180

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide (CID 24597794) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide is Cc1ccc(C)c(-n2ccnc2SCC(=O)NCCc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
The InChIKey is JBYHIUQFJQMIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-16-3-4-17(2)19(13-16)26-10-9-25-23(26)30-15-22(27)24-8-7-18-5-6-20-21(14-18)29-12-11-28-20/h3-6,9-10,13-14H,7-8,11-12,15H2,1-2H3,(H,24,27).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide has a molecular weight of 423.54 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 24597794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).