N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);dichloride

C88H75Cl2F6N15O4S6 — CID 158752277

About N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);dichloride

N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);dichloride (PubChem CID 158752277) has the molecular formula C88H75Cl2F6N15O4S6 and a molecular weight of 1783.96 g/mol. Its IUPAC name is N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);dichloride.

Molecular Properties

• Compound Name: N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);dichloride
• PubChem CID: 158752277
• Molecular Formula: C88H75Cl2F6N15O4S6
• Molecular Weight: 1783.96 g/mol
• Exact Mass: 1781.37
• IUPAC Name: N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);dichloride
• SMILES: Cc1[nH+]c(C#Cc2cncc(Nc3cccnc3)c2)cs1.Cc1ccc(C)c(-c2ccc(C#Cc3csc(C)n3)cn2)c1.Cc1nc(C#Cc2ccc(-n3ccc4ccccc43)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(N3CCSCC3)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(NC3CCC3)[nH+]c2)cs1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Cl-].[Cl-]
• InChI: InChI=1S/C19H13N3S.C19H16N2S.C16H12N4S.C15H15N3S2.C15H15N3S.2C2HF3O2.2ClH/c1-14-21-17(13-23-14)8-6-15-7-9-19(20-12-15)22-11-10-16-4-2-3-5-18(16)22;1-13-4-5-14(2)18(10-13)19-9-7-16(11-20-19)6-8-17-12-22-15(3)21-17;1-12-19-15(11-21-12)5-4-13-7-16(10-18-8-13)20-14-3-2-6-17-9-14;1-12-17-14(11-20-12)4-2-13-3-5-15(16-10-13)18-6-8-19-9-7-18;1-11-17-14(10-19-11)7-5-12-6-8-15(16-9-12)18-13-3-2-4-13;2*3-2(4,5)1(6)7;;/h2-5,7,9-13H,1H3;4-5,7,9-12H,1-3H3;2-3,6-11,20H,1H3;3,5,10-11H,6-9H2,1H3;6,8-10,13H,2-4H2,1H3,(H,16,18);2*(H,6,7);2*1H
• InChIKey: WPXICSDGCJUHJF-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 259.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 7
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1783.96
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);dichloride?

The IUPAC name of N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);dichloride (CID 158752277) is N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);dichloride.

What is the SMILES notation for N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);dichloride?

The canonical SMILES for N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);dichloride is Cc1[nH+]c(C#Cc2cncc(Nc3cccnc3)c2)cs1.Cc1ccc(C)c(-c2ccc(C#Cc3csc(C)n3)cn2)c1.Cc1nc(C#Cc2ccc(-n3ccc4ccccc43)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(N3CCSCC3)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(NC3CCC3)[nH+]c2)cs1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Cl-].[Cl-].

What is the InChIKey of N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);dichloride?

The InChIKey is WPXICSDGCJUHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3S.C19H16N2S.C16H12N4S.C15H15N3S2.C15H15N3S.2C2HF3O2.2ClH/c1-14-21-17(13-23-14)8-6-15-7-9-19(20-12-15)22-11-10-16-4-2-3-5-18(16)22;1-13-4-5-14(2)18(10-13)19-9-7-16(11-20-19)6-8-17-12-22-15(3)21-17;1-12-19-15(11-21-12)5-4-13-7-16(10-18-8-13)20-14-3-2-6-17-9-14;1-12-17-14(11-20-12)4-2-13-3-5-15(16-10-13)18-6-8-19-9-7-18;1-11-17-14(10-19-11)7-5-12-6-8-15(16-9-12)18-13-3-2-4-13;2*3-2(4,5)1(6)7;;/h2-5,7,9-13H,1H3;4-5,7,9-12H,1-3H3;2-3,6-11,20H,1H3;3,5,10-11H,6-9H2,1H3;6,8-10,13H,2-4H2,1H3,(H,16,18);2*(H,6,7);2*1H.

What are the key properties of N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);dichloride?

N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);dichloride has a molecular weight of 1783.96 g/mol, XLogP of 8.40, 7 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);dichloride is sourced from PubChem (CID 158752277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).