2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-phenylimidazol-4-amine

C25H23F2N3O2S — CID 118586278

IUPAC2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-phenylimidazol-4-amine
SMILESCOc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccccc2)cc1OC
InChIInChI=1S/C25H23F2N3O2S/c1-29(18-12-13-22(31-2)23(14-18)32-3)24-15-28-25(30(24)17-8-5-4-6-9-17)33-16-19-20(26)10-7-11-21(19)27/h4-15H,16H2,1-3H3
InChIKeyYCQSXPGNRWLUMG-UHFFFAOYSA-N
MW467.54 g/mol
LogP6.23
Rot. Bonds8

About 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-phenylimidazol-4-amine

2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-phenylimidazol-4-amine (PubChem CID 118586278) has the molecular formula C25H23F2N3O2S and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-phenylimidazol-4-amine.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-phenylimidazol-4-amine
PubChem CID118586278
Molecular FormulaC25H23F2N3O2S
Molecular Weight467.54 g/mol
Exact Mass467.15
IUPAC Name2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-phenylimidazol-4-amine
SMILESCOc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccccc2)cc1OC
InChIInChI=1S/C25H23F2N3O2S/c1-29(18-12-13-22(31-2)23(14-18)32-3)24-15-28-25(30(24)17-8-5-4-6-9-17)33-16-19-20(26)10-7-11-21(19)27/h4-15H,16H2,1-3H3
InChIKeyYCQSXPGNRWLUMG-UHFFFAOYSA-N
XLogP6.23
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[4-(1H-Imidazol-1-yl)phenoxy]ethyl]thio]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)-1H-imidazole
CID 89501446
2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-fluoro-3-methoxyphenyl)-N-methylimidazol-4-amine
CID 118576930
2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-N-methylimidazol-4-amine
CID 118576935
azane;3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]propane-1-sulfonic acid
CID 137636567
azane;2-[3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]propyl-(2-sulfoethyl)amino]ethanesulfonic acid
CID 137644372
2-[2-[(2,6-Difluorophenyl)methoxy]ethylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 89501434
5-[2-(3,4-Dimethoxyphenyl)propan-2-yl]-2-[2-(2-fluoro-4-imidazol-1-ylphenoxy)ethylsulfanyl]-1-(4-fluorophenyl)imidazole
CID 89501594
5-[2-(3,4-Dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazole
CID 89501780
5-[2-(3,4-Dimethoxyphenyl)propan-2-yl]-2-[2-[2-fluoro-4-(2-methylimidazol-1-yl)phenoxy]ethylsulfanyl]-1-(4-fluorophenyl)imidazole
CID 89501844
N-(3,4-dimethoxyphenyl)-2-[(2,6-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine
CID 118576916
3-(3-chloro-4-fluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine
CID 118576958
N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-methylimidazol-4-amine
CID 118576974

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-phenylimidazol-4-amine?
The IUPAC name of 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-phenylimidazol-4-amine (CID 118586278) is 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-phenylimidazol-4-amine.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-phenylimidazol-4-amine?
The canonical SMILES for 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-phenylimidazol-4-amine is COc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccccc2)cc1OC.
What is the InChIKey of 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-phenylimidazol-4-amine?
The InChIKey is YCQSXPGNRWLUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O2S/c1-29(18-12-13-22(31-2)23(14-18)32-3)24-15-28-25(30(24)17-8-5-4-6-9-17)33-16-19-20(26)10-7-11-21(19)27/h4-15H,16H2,1-3H3.
What are the key properties of 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-phenylimidazol-4-amine?
2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-phenylimidazol-4-amine has a molecular weight of 467.54 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-phenylimidazol-4-amine is sourced from PubChem (CID 118586278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).