N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide

C26H23N3O3S — CID 2134688

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide
SMILESCc1cccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c(-c3ccccc3)[nH]2)c1
InChIInChI=1S/C26H23N3O3S/c1-17-6-5-9-19(14-17)25-28-24(18-7-3-2-4-8-18)26(29-25)33-16-23(30)27-20-10-11-21-22(15-20)32-13-12-31-21/h2-11,14-15H,12-13,16H2,1H3,(H,27,30)(H,28,29)
InChIKeyHCWNLHQVYAPERV-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.55
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide (PubChem CID 2134688) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide
PubChem CID2134688
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide
SMILESCc1cccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c(-c3ccccc3)[nH]2)c1
InChIInChI=1S/C26H23N3O3S/c1-17-6-5-9-19(14-17)25-28-24(18-7-3-2-4-8-18)26(29-25)33-16-23(30)27-20-10-11-21-22(15-20)32-13-12-31-21/h2-11,14-15H,12-13,16H2,1H3,(H,27,30)(H,28,29)
InChIKeyHCWNLHQVYAPERV-UHFFFAOYSA-N
XLogP5.55
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-(5,6-dimethyl-1H-benzoimidazol-2-yl)-pyridin-2-ylsulfanyl]-acetamide
CID 1432746
2-(1H-benzimidazol-2-ylthio)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2365088
2-{[5-(4-Fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-YL]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 15990327
N-(2H-1,3-Benzodioxol-5-YL)-2-{[2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-YL]sulfanyl}acetamide
CID 15990357
2-[3-(1H-benzimidazol-2-yl)pyridin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 1432458
2-[5-(1H-Benzoimidazol-2-yl)-pyridin-2-ylsulfanyl]-N-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-acetamide
CID 1432747
2-(2-tert-Butyl-quinazolin-4-ylsulfanyl)-N-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-acetamide
CID 1442414
2-(2-Benzyl-quinazolin-4-ylsulfanyl)-N-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-acetamide
CID 1442514
N-(benzo[d][1,3]dioxol-5-yl)-2-((5-phenyl-2-(m-tolyl)-1H-imidazol-4-yl)thio)acetamide
CID 2134672
N-(1,3-benzodioxol-5-yl)-2-[[2-(3-methoxyphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide
CID 2134674
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-2-{[2-(3-fluorophenyl)-5-phenyl-1H-imidazol-4-YL]sulfanyl}acetamide
CID 2134690
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1H-benzimidazol-2-yl)thio]acetamide
CID 2162573

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide (CID 2134688) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide is Cc1cccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c(-c3ccccc3)[nH]2)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide?
The InChIKey is HCWNLHQVYAPERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-17-6-5-9-19(14-17)25-28-24(18-7-3-2-4-8-18)26(29-25)33-16-23(30)27-20-10-11-21-22(15-20)32-13-12-31-21/h2-11,14-15H,12-13,16H2,1H3,(H,27,30)(H,28,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide has a molecular weight of 457.56 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 2134688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).