N-[1-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide

C21H22FN3O3S — CID 55388843

IUPACN-[1-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)c2cnc(SC)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C21H22FN3O3S/c1-13(17-11-16(27-2)9-10-19(17)28-3)24-20(26)18-12-23-21(29-4)25(18)15-7-5-14(22)6-8-15/h5-13H,1-4H3,(H,24,26)
InChIKeyRIGGXQBEXVQFFM-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.24
Rot. Bonds7

About N-[1-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide

N-[1-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide (PubChem CID 55388843) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[1-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
PubChem CID55388843
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC NameN-[1-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)c2cnc(SC)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C21H22FN3O3S/c1-13(17-11-16(27-2)9-10-19(17)28-3)24-20(26)18-12-23-21(29-4)25(18)15-7-5-14(22)6-8-15/h5-13H,1-4H3,(H,24,26)
InChIKeyRIGGXQBEXVQFFM-UHFFFAOYSA-N
XLogP4.24
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
The IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide (CID 55388843) is N-[1-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide.
What is the SMILES notation for N-[1-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
The canonical SMILES for N-[1-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide is COc1ccc(OC)c(C(C)NC(=O)c2cnc(SC)n2-c2ccc(F)cc2)c1.
What is the InChIKey of N-[1-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
The InChIKey is RIGGXQBEXVQFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-13(17-11-16(27-2)9-10-19(17)28-3)24-20(26)18-12-23-21(29-4)25(18)15-7-5-14(22)6-8-15/h5-13H,1-4H3,(H,24,26).
What are the key properties of N-[1-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide is sourced from PubChem (CID 55388843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).