2-amino-3-methyl-5-[3-(1-methylimidazol-4-yl)phenyl]-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one

C20H18F5N5OS — CID 25119326

IUPAC2-amino-3-methyl-5-[3-(1-methylimidazol-4-yl)phenyl]-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one
SMILESCN1C(=O)C(c2ccc(S(F)(F)(F)(F)F)cc2)(c2cccc(-c3cn(C)cn3)c2)N=C1N
InChIInChI=1S/C20H18F5N5OS/c1-29-11-17(27-12-29)13-4-3-5-15(10-13)20(18(31)30(2)19(26)28-20)14-6-8-16(9-7-14)32(21,22,23,24)25/h3-12H,1-2H3,(H2,26,28)
InChIKeyLPPFVKNXOQZKJX-UHFFFAOYSA-N
MW471.46 g/mol
LogP4.77
Rot. Bonds4

About 2-amino-3-methyl-5-[3-(1-methylimidazol-4-yl)phenyl]-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one

2-amino-3-methyl-5-[3-(1-methylimidazol-4-yl)phenyl]-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one (PubChem CID 25119326) has the molecular formula C20H18F5N5OS and a molecular weight of 471.46 g/mol. Its IUPAC name is 2-amino-3-methyl-5-[3-(1-methylimidazol-4-yl)phenyl]-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one.

Molecular Properties

Compound Name2-amino-3-methyl-5-[3-(1-methylimidazol-4-yl)phenyl]-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one
PubChem CID25119326
Molecular FormulaC20H18F5N5OS
Molecular Weight471.46 g/mol
Exact Mass471.12
IUPAC Name2-amino-3-methyl-5-[3-(1-methylimidazol-4-yl)phenyl]-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one
SMILESCN1C(=O)C(c2ccc(S(F)(F)(F)(F)F)cc2)(c2cccc(-c3cn(C)cn3)c2)N=C1N
InChIInChI=1S/C20H18F5N5OS/c1-29-11-17(27-12-29)13-4-3-5-15(10-13)20(18(31)30(2)19(26)28-20)14-6-8-16(9-7-14)32(21,22,23,24)25/h3-12H,1-2H3,(H2,26,28)
InChIKeyLPPFVKNXOQZKJX-UHFFFAOYSA-N
XLogP4.77
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-5-[3-(1-methylimidazol-4-yl)phenyl]-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one?
The IUPAC name of 2-amino-3-methyl-5-[3-(1-methylimidazol-4-yl)phenyl]-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one (CID 25119326) is 2-amino-3-methyl-5-[3-(1-methylimidazol-4-yl)phenyl]-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one.
What is the SMILES notation for 2-amino-3-methyl-5-[3-(1-methylimidazol-4-yl)phenyl]-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one?
The canonical SMILES for 2-amino-3-methyl-5-[3-(1-methylimidazol-4-yl)phenyl]-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one is CN1C(=O)C(c2ccc(S(F)(F)(F)(F)F)cc2)(c2cccc(-c3cn(C)cn3)c2)N=C1N.
What is the InChIKey of 2-amino-3-methyl-5-[3-(1-methylimidazol-4-yl)phenyl]-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one?
The InChIKey is LPPFVKNXOQZKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N5OS/c1-29-11-17(27-12-29)13-4-3-5-15(10-13)20(18(31)30(2)19(26)28-20)14-6-8-16(9-7-14)32(21,22,23,24)25/h3-12H,1-2H3,(H2,26,28).
What are the key properties of 2-amino-3-methyl-5-[3-(1-methylimidazol-4-yl)phenyl]-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one?
2-amino-3-methyl-5-[3-(1-methylimidazol-4-yl)phenyl]-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one has a molecular weight of 471.46 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-5-[3-(1-methylimidazol-4-yl)phenyl]-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-one is sourced from PubChem (CID 25119326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).