3-[2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylimidazol-1-yl]-N-phenylbenzamide

C26H23N3O4S — CID 51363244

IUPAC3-[2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylimidazol-1-yl]-N-phenylbenzamide
SMILESCOc1ccc(C(=O)CSc2nccn2-c2cccc(C(=O)Nc3ccccc3)c2)cc1OC
InChIInChI=1S/C26H23N3O4S/c1-32-23-12-11-18(16-24(23)33-2)22(30)17-34-26-27-13-14-29(26)21-10-6-7-19(15-21)25(31)28-20-8-4-3-5-9-20/h3-16H,17H2,1-2H3,(H,28,31)
InChIKeyWLQHZRJSGBJGDT-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.12
Rot. Bonds9

About 3-[2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylimidazol-1-yl]-N-phenylbenzamide

3-[2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylimidazol-1-yl]-N-phenylbenzamide (PubChem CID 51363244) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is 3-[2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylimidazol-1-yl]-N-phenylbenzamide.

Molecular Properties

Compound Name3-[2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylimidazol-1-yl]-N-phenylbenzamide
PubChem CID51363244
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name3-[2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylimidazol-1-yl]-N-phenylbenzamide
SMILESCOc1ccc(C(=O)CSc2nccn2-c2cccc(C(=O)Nc3ccccc3)c2)cc1OC
InChIInChI=1S/C26H23N3O4S/c1-32-23-12-11-18(16-24(23)33-2)22(30)17-34-26-27-13-14-29(26)21-10-6-7-19(15-21)25(31)28-20-8-4-3-5-9-20/h3-16H,17H2,1-2H3,(H,28,31)
InChIKeyWLQHZRJSGBJGDT-UHFFFAOYSA-N
XLogP5.12
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 33297170
[4-[2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetyl]phenyl]urea
CID 33298924
N-[4-[(2-methoxyacetyl)amino]phenyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55774767
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 33299887
3,4-dimethoxy-N-[4-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]benzamide
CID 23098281
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902730
3-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]imidazol-1-yl]-N-phenylbenzamide
CID 167776313
N-[4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]phenyl]benzamide
CID 40511037
5-[[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzene-1,3-dicarboxamide
CID 39908176
N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 19299592
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-phenylethanone
CID 33298165
N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 40665339

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylimidazol-1-yl]-N-phenylbenzamide?
The IUPAC name of 3-[2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylimidazol-1-yl]-N-phenylbenzamide (CID 51363244) is 3-[2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylimidazol-1-yl]-N-phenylbenzamide.
What is the SMILES notation for 3-[2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylimidazol-1-yl]-N-phenylbenzamide?
The canonical SMILES for 3-[2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylimidazol-1-yl]-N-phenylbenzamide is COc1ccc(C(=O)CSc2nccn2-c2cccc(C(=O)Nc3ccccc3)c2)cc1OC.
What is the InChIKey of 3-[2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylimidazol-1-yl]-N-phenylbenzamide?
The InChIKey is WLQHZRJSGBJGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-32-23-12-11-18(16-24(23)33-2)22(30)17-34-26-27-13-14-29(26)21-10-6-7-19(15-21)25(31)28-20-8-4-3-5-9-20/h3-16H,17H2,1-2H3,(H,28,31).
What are the key properties of 3-[2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylimidazol-1-yl]-N-phenylbenzamide?
3-[2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylimidazol-1-yl]-N-phenylbenzamide has a molecular weight of 473.55 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylimidazol-1-yl]-N-phenylbenzamide is sourced from PubChem (CID 51363244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).