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

C25H20FN3O3S — CID 2134690

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-fluorophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(-c2cccc(F)c2)[nH]c1-c1ccccc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H20FN3O3S/c26-18-8-4-7-17(13-18)24-28-23(16-5-2-1-3-6-16)25(29-24)33-15-22(30)27-19-9-10-20-21(14-19)32-12-11-31-20/h1-10,13-14H,11-12,15H2,(H,27,30)(H,28,29)
InChIKeyXMGDDVQIJNWODC-UHFFFAOYSA-N
MW461.52 g/mol
LogP5.38
Rot. Bonds6

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-fluorophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide (PubChem CID 2134690) has the molecular formula C25H20FN3O3S and a molecular weight of 461.52 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-fluorophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-fluorophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide
PubChem CID2134690
Molecular FormulaC25H20FN3O3S
Molecular Weight461.52 g/mol
Exact Mass461.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-fluorophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(-c2cccc(F)c2)[nH]c1-c1ccccc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H20FN3O3S/c26-18-8-4-7-17(13-18)24-28-23(16-5-2-1-3-6-16)25(29-24)33-15-22(30)27-19-9-10-20-21(14-19)32-12-11-31-20/h1-10,13-14H,11-12,15H2,(H,27,30)(H,28,29)
InChIKeyXMGDDVQIJNWODC-UHFFFAOYSA-N
XLogP5.38
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-methylphenyl)-5-phenyl-1H-imidazol-4-YL]sulfanyl}acetamide
CID 2134688
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1H-benzimidazol-2-yl)thio]acetamide
CID 2162573
N-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 2478444

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-fluorophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-fluorophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide (CID 2134690) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-fluorophenyl)-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-fluorophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-fluorophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide is O=C(CSc1nc(-c2cccc(F)c2)[nH]c1-c1ccccc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-fluorophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide?
The InChIKey is XMGDDVQIJNWODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O3S/c26-18-8-4-7-17(13-18)24-28-23(16-5-2-1-3-6-16)25(29-24)33-15-22(30)27-19-9-10-20-21(14-19)32-12-11-31-20/h1-10,13-14H,11-12,15H2,(H,27,30)(H,28,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-fluorophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-fluorophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide has a molecular weight of 461.52 g/mol, XLogP of 5.38, 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-fluorophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 2134690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).