4-[2-(6-tert-butylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-cyclohexylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole;chloride

C103H109ClN18O3S9 — CID 162116284

About 4-[2-(6-tert-butylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-cyclohexylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole;chloride

4-[2-(6-tert-butylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-cyclohexylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole;chloride (PubChem CID 162116284) has the molecular formula C103H109ClN18O3S9 and a molecular weight of 1971.18 g/mol. Its IUPAC name is 4-[2-(6-tert-butylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-cyclohexylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole;chloride.

Molecular Properties

• Compound Name: 4-[2-(6-tert-butylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-cyclohexylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole;chloride
• PubChem CID: 162116284
• Molecular Formula: C103H109ClN18O3S9
• Molecular Weight: 1971.18 g/mol
• Exact Mass: 1968.61
• IUPAC Name: 4-[2-(6-tert-butylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-cyclohexylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole;chloride
• SMILES: Cc1nc(C#Cc2ccc(C3CCCCC3)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(OC(C)(C)C)nc2)cs1.Cc1nc(C#Cc2ccc(OC(C)C)nc2)cs1.Cc1nc(C#Cc2ccc(SC(C)(C)C)nc2)cs1.Cc1nc(C#Cc2cnc(N3CCCCC3)nc2)cs1.Cc1nc(C#Cc2cnc(OC(C)C)nc2)cs1.Cc1nc(C#Cc2cnc(SC(C)(C)C)nc2)cs1.[Cl-]
• InChI: InChI=1S/C17H18N2S.C15H16N4S.C15H16N2OS.C15H16N2S2.C14H15N3S2.C14H14N2OS.C13H13N3OS.ClH/c1-13-19-16(12-20-13)9-7-14-8-10-17(18-11-14)15-5-3-2-4-6-15;1-12-18-14(11-20-12)6-5-13-9-16-15(17-10-13)19-7-3-2-4-8-19;1-11-17-13(10-19-11)7-5-12-6-8-14(16-9-12)18-15(2,3)4;1-11-17-13(10-18-11)7-5-12-6-8-14(16-9-12)19-15(2,3)4;1-10-17-12(9-18-10)6-5-11-7-15-13(16-8-11)19-14(2,3)4;1-10(2)17-14-7-5-12(8-15-14)4-6-13-9-18-11(3)16-13;1-9(2)17-13-14-6-11(7-15-13)4-5-12-8-18-10(3)16-12;/h8,10-12,15H,2-6H2,1H3;9-11H,2-4,7-8H2,1H3;2*6,8-10H,1-4H3;7-9H,1-4H3;5,7-10H,1-3H3;6-9H,1-3H3;1H
• InChIKey: BPQJKISEGBLPGR-UHFFFAOYSA-N
• XLogP: 19.90
• TPSA: 251.31 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 9
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1971.18
LogP ≤ 5	19.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-tert-butylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-cyclohexylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole;chloride?

The IUPAC name of 4-[2-(6-tert-butylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-cyclohexylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole;chloride (CID 162116284) is 4-[2-(6-tert-butylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-cyclohexylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole;chloride.

What is the SMILES notation for 4-[2-(6-tert-butylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-cyclohexylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole;chloride?

The canonical SMILES for 4-[2-(6-tert-butylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-cyclohexylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole;chloride is Cc1nc(C#Cc2ccc(C3CCCCC3)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(OC(C)(C)C)nc2)cs1.Cc1nc(C#Cc2ccc(OC(C)C)nc2)cs1.Cc1nc(C#Cc2ccc(SC(C)(C)C)nc2)cs1.Cc1nc(C#Cc2cnc(N3CCCCC3)nc2)cs1.Cc1nc(C#Cc2cnc(OC(C)C)nc2)cs1.Cc1nc(C#Cc2cnc(SC(C)(C)C)nc2)cs1.[Cl-].

What is the InChIKey of 4-[2-(6-tert-butylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-cyclohexylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole;chloride?

The InChIKey is BPQJKISEGBLPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S.C15H16N4S.C15H16N2OS.C15H16N2S2.C14H15N3S2.C14H14N2OS.C13H13N3OS.ClH/c1-13-19-16(12-20-13)9-7-14-8-10-17(18-11-14)15-5-3-2-4-6-15;1-12-18-14(11-20-12)6-5-13-9-16-15(17-10-13)19-7-3-2-4-8-19;1-11-17-13(10-19-11)7-5-12-6-8-14(16-9-12)18-15(2,3)4;1-11-17-13(10-18-11)7-5-12-6-8-14(16-9-12)19-15(2,3)4;1-10-17-12(9-18-10)6-5-11-7-15-13(16-8-11)19-14(2,3)4;1-10(2)17-14-7-5-12(8-15-14)4-6-13-9-18-11(3)16-13;1-9(2)17-13-14-6-11(7-15-13)4-5-12-8-18-10(3)16-12;/h8,10-12,15H,2-6H2,1H3;9-11H,2-4,7-8H2,1H3;2*6,8-10H,1-4H3;7-9H,1-4H3;5,7-10H,1-3H3;6-9H,1-3H3;1H.

What are the key properties of 4-[2-(6-tert-butylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-cyclohexylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole;chloride?

4-[2-(6-tert-butylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-cyclohexylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole;chloride has a molecular weight of 1971.18 g/mol, XLogP of 19.90, 9 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(6-tert-butylsulfanyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-cyclohexylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-propan-2-yloxy-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]-1,3-thiazole;chloride is sourced from PubChem (CID 162116284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).