2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)imidazol-2-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide

C25H19F2N3O3S — CID 4674873

IUPAC2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)imidazol-2-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide
SMILESCc1ccc(-n2cc(-c3ccc4c(c3)OCO4)nc2SCC(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C25H19F2N3O3S/c1-15-2-6-18(7-3-15)30-12-21(16-4-9-22-23(10-16)33-14-32-22)29-25(30)34-13-24(31)28-20-8-5-17(26)11-19(20)27/h2-12H,13-14H2,1H3,(H,28,31)
InChIKeyXVWLXTVJAQSKRZ-UHFFFAOYSA-N
MW479.51 g/mol
LogP5.59
Rot. Bonds6

About 2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)imidazol-2-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide

2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)imidazol-2-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide (PubChem CID 4674873) has the molecular formula C25H19F2N3O3S and a molecular weight of 479.51 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)imidazol-2-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)imidazol-2-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide
PubChem CID4674873
Molecular FormulaC25H19F2N3O3S
Molecular Weight479.51 g/mol
Exact Mass479.11
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)imidazol-2-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide
SMILESCc1ccc(-n2cc(-c3ccc4c(c3)OCO4)nc2SCC(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C25H19F2N3O3S/c1-15-2-6-18(7-3-15)30-12-21(16-4-9-22-23(10-16)33-14-32-22)29-25(30)34-13-24(31)28-20-8-5-17(26)11-19(20)27/h2-12H,13-14H2,1H3,(H,28,31)
InChIKeyXVWLXTVJAQSKRZ-UHFFFAOYSA-N
XLogP5.59
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 2595421
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9361793
2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 6500847
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 2706968
N-(2,3-dimethylphenyl)-2-[1-(4-methylphenyl)-4-phenylimidazol-2-yl]sulfanylacetamide
CID 3458291
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-chlorophenyl)-1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 4850763
2-[4-(1,3-benzodioxol-5-yl)-6-oxopyrimidin-1-yl]-N-(2,5-difluorophenyl)acetamide
CID 30935655
2-(1,4-diphenylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 4088320
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 6500810
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 29170580
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7254792
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 6500825

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)imidazol-2-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)imidazol-2-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide (CID 4674873) is 2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)imidazol-2-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)imidazol-2-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)imidazol-2-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide is Cc1ccc(-n2cc(-c3ccc4c(c3)OCO4)nc2SCC(=O)Nc2ccc(F)cc2F)cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)imidazol-2-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide?
The InChIKey is XVWLXTVJAQSKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O3S/c1-15-2-6-18(7-3-15)30-12-21(16-4-9-22-23(10-16)33-14-32-22)29-25(30)34-13-24(31)28-20-8-5-17(26)11-19(20)27/h2-12H,13-14H2,1H3,(H,28,31).
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)imidazol-2-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide?
2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)imidazol-2-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide has a molecular weight of 479.51 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)imidazol-2-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 4674873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).