3-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-methylsulfanylimidazole-4-carboxamide

C22H24FN5O3S2 — CID 55395244

IUPAC3-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-methylsulfanylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C22H24FN5O3S2/c1-26-11-13-27(14-12-26)33(30,31)19-9-5-17(6-10-19)25-21(29)20-15-24-22(32-2)28(20)18-7-3-16(23)4-8-18/h3-10,15H,11-14H2,1-2H3,(H,25,29)
InChIKeyREDVWFGCAVDXPD-UHFFFAOYSA-N
MW489.60 g/mol
LogP2.92
Rot. Bonds6

About 3-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-methylsulfanylimidazole-4-carboxamide

3-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-methylsulfanylimidazole-4-carboxamide (PubChem CID 55395244) has the molecular formula C22H24FN5O3S2 and a molecular weight of 489.60 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-methylsulfanylimidazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-methylsulfanylimidazole-4-carboxamide
PubChem CID55395244
Molecular FormulaC22H24FN5O3S2
Molecular Weight489.60 g/mol
Exact Mass489.13
IUPAC Name3-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-methylsulfanylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C22H24FN5O3S2/c1-26-11-13-27(14-12-26)33(30,31)19-9-5-17(6-10-19)25-21(29)20-15-24-22(32-2)28(20)18-7-3-16(23)4-8-18/h3-10,15H,11-14H2,1-2H3,(H,25,29)
InChIKeyREDVWFGCAVDXPD-UHFFFAOYSA-N
XLogP2.92
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-fluorophenyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3-carboxamide
CID 24509515
3-(4-fluorophenyl)-N-(1-methylpiperidin-4-yl)-2-methylsulfanylimidazole-4-carboxamide
CID 78809507
N-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 55363401
3-(4-fluorophenyl)-N-(3-hydroxyphenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 78797233
N-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 56500100
3-(4-fluorophenyl)-2-methylsulfanyl-N-quinolin-3-ylimidazole-4-carboxamide
CID 55515096
4-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
CID 4778202
5-methyl-1-(2-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazole-4-carboxamide
CID 55607152
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 42984760
3-fluoro-4-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 37007638
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-methylsulfanylimidazole-4-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-methylsulfanylimidazole-4-carboxamide (CID 55395244) is 3-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-methylsulfanylimidazole-4-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-methylsulfanylimidazole-4-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-methylsulfanylimidazole-4-carboxamide is CSc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-methylsulfanylimidazole-4-carboxamide?
The InChIKey is REDVWFGCAVDXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3S2/c1-26-11-13-27(14-12-26)33(30,31)19-9-5-17(6-10-19)25-21(29)20-15-24-22(32-2)28(20)18-7-3-16(23)4-8-18/h3-10,15H,11-14H2,1-2H3,(H,25,29).
What are the key properties of 3-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-methylsulfanylimidazole-4-carboxamide?
3-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-methylsulfanylimidazole-4-carboxamide has a molecular weight of 489.60 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-methylsulfanylimidazole-4-carboxamide is sourced from PubChem (CID 55395244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).