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

C21H21N3O3S — CID 3239180

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H21N3O3S/c1-14-9-15(2)11-17(10-14)24-6-5-22-21(24)28-13-20(25)23-16-3-4-18-19(12-16)27-8-7-26-18/h3-6,9-12H,7-8,13H2,1-2H3,(H,23,25)
InChIKeyGSRFZTXDGSIHNA-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.99
Rot. Bonds5

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide (PubChem CID 3239180) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
PubChem CID3239180
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H21N3O3S/c1-14-9-15(2)11-17(10-14)24-6-5-22-21(24)28-13-20(25)23-16-3-4-18-19(12-16)27-8-7-26-18/h3-6,9-12H,7-8,13H2,1-2H3,(H,23,25)
InChIKeyGSRFZTXDGSIHNA-UHFFFAOYSA-N
XLogP3.99
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dichlorophenyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 4119321
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 4055089
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 3683998
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
CID 18569095
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-ethylacetamide
CID 30803081
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methylacetamide
CID 42023930
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4151799
N-(1,3-benzodioxol-5-yl)-2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanylacetamide
CID 7151096
N-(3,5-dimethylphenyl)-2-[1-(4-ethoxyphenyl)imidazol-2-yl]sulfanylacetamide
CID 4184858
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3395682
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071797

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide (CID 3239180) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide is Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
The InChIKey is GSRFZTXDGSIHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-14-9-15(2)11-17(10-14)24-6-5-22-21(24)28-13-20(25)23-16-3-4-18-19(12-16)27-8-7-26-18/h3-6,9-12H,7-8,13H2,1-2H3,(H,23,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide has a molecular weight of 395.48 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 3239180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).