N-(3,4-dimethoxyphenyl)-2-[(2,6-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine

C27H28FN3O2S — CID 118576916

IUPACN-(3,4-dimethoxyphenyl)-2-[(2,6-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine
SMILESCOc1ccc(N(C)c2cnc(SCc3c(C)cccc3C)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H28FN3O2S/c1-18-7-6-8-19(2)23(18)17-34-27-29-16-26(31(27)21-11-9-20(28)10-12-21)30(3)22-13-14-24(32-4)25(15-22)33-5/h6-16H,17H2,1-5H3
InChIKeyWJRHPAULQVASLE-UHFFFAOYSA-N
MW477.61 g/mol
LogP6.71
Rot. Bonds8

About N-(3,4-dimethoxyphenyl)-2-[(2,6-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine

N-(3,4-dimethoxyphenyl)-2-[(2,6-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine (PubChem CID 118576916) has the molecular formula C27H28FN3O2S and a molecular weight of 477.61 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[(2,6-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[(2,6-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine
PubChem CID118576916
Molecular FormulaC27H28FN3O2S
Molecular Weight477.61 g/mol
Exact Mass477.19
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[(2,6-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine
SMILESCOc1ccc(N(C)c2cnc(SCc3c(C)cccc3C)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H28FN3O2S/c1-18-7-6-8-19(2)23(18)17-34-27-29-16-26(31(27)21-11-9-20(28)10-12-21)30(3)22-13-14-24(32-4)25(15-22)33-5/h6-16H,17H2,1-5H3
InChIKeyWJRHPAULQVASLE-UHFFFAOYSA-N
XLogP6.71
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(2,6-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(2,6-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine (CID 118576916) is N-(3,4-dimethoxyphenyl)-2-[(2,6-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[(2,6-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[(2,6-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine is COc1ccc(N(C)c2cnc(SCc3c(C)cccc3C)n2-c2ccc(F)cc2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[(2,6-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine?
The InChIKey is WJRHPAULQVASLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2S/c1-18-7-6-8-19(2)23(18)17-34-27-29-16-26(31(27)21-11-9-20(28)10-12-21)30(3)22-13-14-24(32-4)25(15-22)33-5/h6-16H,17H2,1-5H3.
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[(2,6-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine?
N-(3,4-dimethoxyphenyl)-2-[(2,6-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine has a molecular weight of 477.61 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[(2,6-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine is sourced from PubChem (CID 118576916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).