3-(4-fluorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)-2-methylsulfanylimidazole-4-carboxamide

C21H22FN3OS — CID 16545585

IUPAC3-(4-fluorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)-2-methylsulfanylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)Nc2c(C)cccc2C(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H22FN3OS/c1-13(2)17-7-5-6-14(3)19(17)24-20(26)18-12-23-21(27-4)25(18)16-10-8-15(22)9-11-16/h5-13H,1-4H3,(H,24,26)
InChIKeyAANWNHTYBUBGNZ-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.42
Rot. Bonds5

About 3-(4-fluorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)-2-methylsulfanylimidazole-4-carboxamide

3-(4-fluorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)-2-methylsulfanylimidazole-4-carboxamide (PubChem CID 16545585) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)-2-methylsulfanylimidazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)-2-methylsulfanylimidazole-4-carboxamide
PubChem CID16545585
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name3-(4-fluorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)-2-methylsulfanylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)Nc2c(C)cccc2C(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H22FN3OS/c1-13(2)17-7-5-6-14(3)19(17)24-20(26)18-12-23-21(27-4)25(18)16-10-8-15(22)9-11-16/h5-13H,1-4H3,(H,24,26)
InChIKeyAANWNHTYBUBGNZ-UHFFFAOYSA-N
XLogP5.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-N-(3-hydroxyphenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 78797233
N'-benzoyl-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide
CID 30532232
3-(4-fluorophenyl)-N'-(3-methylbutanoyl)-2-methylsulfanylimidazole-4-carbohydrazide
CID 24644526
3-(4-fluorophenyl)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2-methylsulfanylimidazole-4-carboxamide
CID 55671983
2-(4-fluorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 7919869
3-(4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 31491681
3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]imidazole-4-carboxamide
CID 55647157
3-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-methylsulfanylimidazole-4-carboxamide
CID 55395244
2-[2-(4-fluorophenyl)ethylamino]-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109260147
N-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 56500100
3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-oxo-2-(propylamino)ethyl]imidazole-4-carboxamide
CID 24642187
6-fluoro-N-(2-methyl-6-propan-2-ylphenyl)pyridine-2-carboxamide
CID 115496693

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)-2-methylsulfanylimidazole-4-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)-2-methylsulfanylimidazole-4-carboxamide (CID 16545585) is 3-(4-fluorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)-2-methylsulfanylimidazole-4-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)-2-methylsulfanylimidazole-4-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)-2-methylsulfanylimidazole-4-carboxamide is CSc1ncc(C(=O)Nc2c(C)cccc2C(C)C)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)-2-methylsulfanylimidazole-4-carboxamide?
The InChIKey is AANWNHTYBUBGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-13(2)17-7-5-6-14(3)19(17)24-20(26)18-12-23-21(27-4)25(18)16-10-8-15(22)9-11-16/h5-13H,1-4H3,(H,24,26).
What are the key properties of 3-(4-fluorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)-2-methylsulfanylimidazole-4-carboxamide?
3-(4-fluorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)-2-methylsulfanylimidazole-4-carboxamide has a molecular weight of 383.49 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)-2-methylsulfanylimidazole-4-carboxamide is sourced from PubChem (CID 16545585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).