N-(1,3-benzodioxol-5-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide

C26H22FN3O5S — CID 15990357

IUPACN-(1,3-benzodioxol-5-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(-c3ccc(F)cc3)[nH]2)cc1OC
InChIInChI=1S/C26H22FN3O5S/c1-32-19-9-5-16(11-21(19)33-2)25-29-24(15-3-6-17(27)7-4-15)26(30-25)36-13-23(31)28-18-8-10-20-22(12-18)35-14-34-20/h3-12H,13-14H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyLRICYJKRJWYIED-UHFFFAOYSA-N
MW507.54 g/mol
LogP5.36
Rot. Bonds8

About N-(1,3-benzodioxol-5-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide (PubChem CID 15990357) has the molecular formula C26H22FN3O5S and a molecular weight of 507.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide
PubChem CID15990357
Molecular FormulaC26H22FN3O5S
Molecular Weight507.54 g/mol
Exact Mass507.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(-c3ccc(F)cc3)[nH]2)cc1OC
InChIInChI=1S/C26H22FN3O5S/c1-32-19-9-5-16(11-21(19)33-2)25-29-24(15-3-6-17(27)7-4-15)26(30-25)36-13-23(31)28-18-8-10-20-22(12-18)35-14-34-20/h3-12H,13-14H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyLRICYJKRJWYIED-UHFFFAOYSA-N
XLogP5.36
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-{[5-(4-Fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-YL]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 15990327
N-[[4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]butanamide
CID 136042364
N-[2-[4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]ethyl]butanamide
CID 136042365
N-[3-[4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]propyl]butanamide
CID 136042366
4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-N-phenyl-1H-imidazole-2-carboxamide
CID 136042367
5-[4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]-N-phenylpentanamide
CID 136042371
5-[4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]pentanamide
CID 136042373
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]acetamide
CID 1146111
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-{[2-(3-fluorophenyl)-5-phenyl-1H-imidazol-4-YL]sulfanyl}acetamide
CID 2134690

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide (CID 15990357) is N-(1,3-benzodioxol-5-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide is COc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(-c3ccc(F)cc3)[nH]2)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide?
The InChIKey is LRICYJKRJWYIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O5S/c1-32-19-9-5-16(11-21(19)33-2)25-29-24(15-3-6-17(27)7-4-15)26(30-25)36-13-23(31)28-18-8-10-20-22(12-18)35-14-34-20/h3-12H,13-14H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide has a molecular weight of 507.54 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 15990357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).