N-[3-[5-(4-amino-[1,3]thiazolo[3,2-a][1,3,5]triazin-5-ium-6-yl)-1-methylimidazol-4-yl]phenyl]-2-(3-fluorophenyl)acetamide

C23H19FN7OS+ — CID 91168048

IUPACN-[3-[5-(4-amino-[1,3]thiazolo[3,2-a][1,3,5]triazin-5-ium-6-yl)-1-methylimidazol-4-yl]phenyl]-2-(3-fluorophenyl)acetamide
SMILESCn1cnc(-c2cccc(NC(=O)Cc3cccc(F)c3)c2)c1-c1csc2ncnc(N)[n+]12
InChIInChI=1S/C23H18FN7OS/c1-30-13-28-20(21(30)18-11-33-23-27-12-26-22(25)31(18)23)15-5-3-7-17(10-15)29-19(32)9-14-4-2-6-16(24)8-14/h2-8,10-13,25H,9H2,1H3,(H,29,32)/p+1
InChIKeyWCQAPJTWLYHBHO-UHFFFAOYSA-O
MW460.52 g/mol
LogP3.25
Rot. Bonds5

About N-[3-[5-(4-amino-[1,3]thiazolo[3,2-a][1,3,5]triazin-5-ium-6-yl)-1-methylimidazol-4-yl]phenyl]-2-(3-fluorophenyl)acetamide

N-[3-[5-(4-amino-[1,3]thiazolo[3,2-a][1,3,5]triazin-5-ium-6-yl)-1-methylimidazol-4-yl]phenyl]-2-(3-fluorophenyl)acetamide (PubChem CID 91168048) has the molecular formula C23H19FN7OS+ and a molecular weight of 460.52 g/mol. Its IUPAC name is N-[3-[5-(4-amino-[1,3]thiazolo[3,2-a][1,3,5]triazin-5-ium-6-yl)-1-methylimidazol-4-yl]phenyl]-2-(3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[3-[5-(4-amino-[1,3]thiazolo[3,2-a][1,3,5]triazin-5-ium-6-yl)-1-methylimidazol-4-yl]phenyl]-2-(3-fluorophenyl)acetamide
PubChem CID91168048
Molecular FormulaC23H19FN7OS+
Molecular Weight460.52 g/mol
Exact Mass460.14
IUPAC NameN-[3-[5-(4-amino-[1,3]thiazolo[3,2-a][1,3,5]triazin-5-ium-6-yl)-1-methylimidazol-4-yl]phenyl]-2-(3-fluorophenyl)acetamide
SMILESCn1cnc(-c2cccc(NC(=O)Cc3cccc(F)c3)c2)c1-c1csc2ncnc(N)[n+]12
InChIInChI=1S/C23H18FN7OS/c1-30-13-28-20(21(30)18-11-33-23-27-12-26-22(25)31(18)23)15-5-3-7-17(10-15)29-19(32)9-14-4-2-6-16(24)8-14/h2-8,10-13,25H,9H2,1H3,(H,29,32)/p+1
InChIKeyWCQAPJTWLYHBHO-UHFFFAOYSA-O
XLogP3.25
TPSA102.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-amino-[1,3]thiazolo[3,2-a][1,3,5]triazin-5-ium-6-yl)-1-methylimidazol-4-yl]phenyl]-2-(3-fluorophenyl)acetamide?
The IUPAC name of N-[3-[5-(4-amino-[1,3]thiazolo[3,2-a][1,3,5]triazin-5-ium-6-yl)-1-methylimidazol-4-yl]phenyl]-2-(3-fluorophenyl)acetamide (CID 91168048) is N-[3-[5-(4-amino-[1,3]thiazolo[3,2-a][1,3,5]triazin-5-ium-6-yl)-1-methylimidazol-4-yl]phenyl]-2-(3-fluorophenyl)acetamide.
What is the SMILES notation for N-[3-[5-(4-amino-[1,3]thiazolo[3,2-a][1,3,5]triazin-5-ium-6-yl)-1-methylimidazol-4-yl]phenyl]-2-(3-fluorophenyl)acetamide?
The canonical SMILES for N-[3-[5-(4-amino-[1,3]thiazolo[3,2-a][1,3,5]triazin-5-ium-6-yl)-1-methylimidazol-4-yl]phenyl]-2-(3-fluorophenyl)acetamide is Cn1cnc(-c2cccc(NC(=O)Cc3cccc(F)c3)c2)c1-c1csc2ncnc(N)[n+]12.
What is the InChIKey of N-[3-[5-(4-amino-[1,3]thiazolo[3,2-a][1,3,5]triazin-5-ium-6-yl)-1-methylimidazol-4-yl]phenyl]-2-(3-fluorophenyl)acetamide?
The InChIKey is WCQAPJTWLYHBHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18FN7OS/c1-30-13-28-20(21(30)18-11-33-23-27-12-26-22(25)31(18)23)15-5-3-7-17(10-15)29-19(32)9-14-4-2-6-16(24)8-14/h2-8,10-13,25H,9H2,1H3,(H,29,32)/p+1.
What are the key properties of N-[3-[5-(4-amino-[1,3]thiazolo[3,2-a][1,3,5]triazin-5-ium-6-yl)-1-methylimidazol-4-yl]phenyl]-2-(3-fluorophenyl)acetamide?
N-[3-[5-(4-amino-[1,3]thiazolo[3,2-a][1,3,5]triazin-5-ium-6-yl)-1-methylimidazol-4-yl]phenyl]-2-(3-fluorophenyl)acetamide has a molecular weight of 460.52 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-amino-[1,3]thiazolo[3,2-a][1,3,5]triazin-5-ium-6-yl)-1-methylimidazol-4-yl]phenyl]-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 91168048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).