4-[2-(6-butan-2-ylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;N-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-propylpyridin-2-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-pyridinyl]benzonitrile;dichloride

C100H94Cl2N17OS7+ — CID 158301346

About 4-[2-(6-butan-2-ylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;N-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-propylpyridin-2-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-pyridinyl]benzonitrile;dichloride

4-[2-(6-butan-2-ylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;N-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-propylpyridin-2-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-pyridinyl]benzonitrile;dichloride (PubChem CID 158301346) has the molecular formula C100H94Cl2N17OS7+ and a molecular weight of 1845.34 g/mol. Its IUPAC name is 4-[2-(6-butan-2-ylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;N-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-propylpyridin-2-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-pyridinyl]benzonitrile;dichloride.

Molecular Properties

• Compound Name: 4-[2-(6-butan-2-ylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;N-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-propylpyridin-2-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-pyridinyl]benzonitrile;dichloride
• PubChem CID: 158301346
• Molecular Formula: C100H94Cl2N17OS7+
• Molecular Weight: 1845.34 g/mol
• Exact Mass: 1842.52
• IUPAC Name: 4-[2-(6-butan-2-ylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;N-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-propylpyridin-2-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-pyridinyl]benzonitrile;dichloride
• SMILES: CCC(C)Sc1ccc(C#Cc2csc(C)[nH+]2)cn1.CCCN(C)c1ccc(C#Cc2csc(C)n2)cn1.Cc1[nH+]c(C#Cc2cncc(N(C)c3cccnc3)c2)cs1.Cc1nc(C#Cc2c[nH+]cc(-c3ccccc3CO)c2)cs1.Cc1nc(C#Cc2ccc(N3CCC(C)CC3)nc2)cs1.Cc1nc(C#Cc2cncc(-c3cccc(C#N)c3)c2)cs1.[Cl-].[Cl-]
• InChI: InChI=1S/C18H11N3S.C18H14N2OS.C17H14N4S.C17H19N3S.C15H17N3S.C15H16N2S2.2ClH/c1-13-21-18(12-22-13)6-5-15-8-17(11-20-10-15)16-4-2-3-14(7-16)9-19;1-13-20-17(12-22-13)7-6-14-8-16(10-19-9-14)18-5-3-2-4-15(18)11-21;1-13-20-15(12-22-13)6-5-14-8-17(11-19-9-14)21(2)16-4-3-7-18-10-16;1-13-7-9-20(10-8-13)17-6-4-15(11-18-17)3-5-16-12-21-14(2)19-16;1-4-9-18(3)15-8-6-13(10-16-15)5-7-14-11-19-12(2)17-14;1-4-11(2)19-15-8-6-13(9-16-15)5-7-14-10-18-12(3)17-14;;/h2-4,7-8,10-12H,1H3;2-5,8-10,12,21H,11H2,1H3;3-4,7-12H,1-2H3;4,6,11-13H,7-10H2,1-2H3;6,8,10-11H,4,9H2,1-3H3;6,8-11H,4H2,1-3H3;2*1H/p+1
• InChIKey: JYKWCUCAIPQQQE-UHFFFAOYSA-O
• XLogP: 13.58
• TPSA: 225.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1845.34
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-butan-2-ylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;N-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-propylpyridin-2-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-pyridinyl]benzonitrile;dichloride?

The IUPAC name of 4-[2-(6-butan-2-ylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;N-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-propylpyridin-2-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-pyridinyl]benzonitrile;dichloride (CID 158301346) is 4-[2-(6-butan-2-ylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;N-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-propylpyridin-2-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-pyridinyl]benzonitrile;dichloride.

What is the SMILES notation for 4-[2-(6-butan-2-ylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;N-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-propylpyridin-2-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-pyridinyl]benzonitrile;dichloride?

The canonical SMILES for 4-[2-(6-butan-2-ylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;N-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-propylpyridin-2-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-pyridinyl]benzonitrile;dichloride is CCC(C)Sc1ccc(C#Cc2csc(C)[nH+]2)cn1.CCCN(C)c1ccc(C#Cc2csc(C)n2)cn1.Cc1[nH+]c(C#Cc2cncc(N(C)c3cccnc3)c2)cs1.Cc1nc(C#Cc2c[nH+]cc(-c3ccccc3CO)c2)cs1.Cc1nc(C#Cc2ccc(N3CCC(C)CC3)nc2)cs1.Cc1nc(C#Cc2cncc(-c3cccc(C#N)c3)c2)cs1.[Cl-].[Cl-].

What is the InChIKey of 4-[2-(6-butan-2-ylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;N-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-propylpyridin-2-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-pyridinyl]benzonitrile;dichloride?

The InChIKey is JYKWCUCAIPQQQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H11N3S.C18H14N2OS.C17H14N4S.C17H19N3S.C15H17N3S.C15H16N2S2.2ClH/c1-13-21-18(12-22-13)6-5-15-8-17(11-20-10-15)16-4-2-3-14(7-16)9-19;1-13-20-17(12-22-13)7-6-14-8-16(10-19-9-14)18-5-3-2-4-15(18)11-21;1-13-20-15(12-22-13)6-5-14-8-17(11-19-9-14)21(2)16-4-3-7-18-10-16;1-13-7-9-20(10-8-13)17-6-4-15(11-18-17)3-5-16-12-21-14(2)19-16;1-4-9-18(3)15-8-6-13(10-16-15)5-7-14-11-19-12(2)17-14;1-4-11(2)19-15-8-6-13(9-16-15)5-7-14-10-18-12(3)17-14;;/h2-4,7-8,10-12H,1H3;2-5,8-10,12,21H,11H2,1H3;3-4,7-12H,1-2H3;4,6,11-13H,7-10H2,1-2H3;6,8,10-11H,4,9H2,1-3H3;6,8-11H,4H2,1-3H3;2*1H/p+1.

What are the key properties of 4-[2-(6-butan-2-ylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;N-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-propylpyridin-2-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-pyridinyl]benzonitrile;dichloride?

4-[2-(6-butan-2-ylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;N-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-propylpyridin-2-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-pyridinyl]benzonitrile;dichloride has a molecular weight of 1845.34 g/mol, XLogP of 13.58, 12 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(6-butan-2-ylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazol-3-ium;2-methyl-4-[2-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;N-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-propylpyridin-2-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-pyridinyl]benzonitrile;dichloride is sourced from PubChem (CID 158301346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).