4-[4-[azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-chloropyridine;N-[4-[4-[(4-chlorophenyl)-[methyl-(1-methylpiperidin-4-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,5-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(4-pyrazin-2-ylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol

C93H84Cl3N19O3S4 — CID 159256131

About 4-[4-[azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-chloropyridine;N-[4-[4-[(4-chlorophenyl)-[methyl-(1-methylpiperidin-4-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,5-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(4-pyrazin-2-ylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol

4-[4-[azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-chloropyridine;N-[4-[4-[(4-chlorophenyl)-[methyl-(1-methylpiperidin-4-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,5-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(4-pyrazin-2-ylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol (PubChem CID 159256131) has the molecular formula C93H84Cl3N19O3S4 and a molecular weight of 1750.45 g/mol. Its IUPAC name is 4-[4-[azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-chloropyridine;N-[4-[4-[(4-chlorophenyl)-[methyl-(1-methylpiperidin-4-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,5-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(4-pyrazin-2-ylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol.

Molecular Properties

• Compound Name: 4-[4-[azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-chloropyridine;N-[4-[4-[(4-chlorophenyl)-[methyl-(1-methylpiperidin-4-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,5-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(4-pyrazin-2-ylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol
• PubChem CID: 159256131
• Molecular Formula: C93H84Cl3N19O3S4
• Molecular Weight: 1750.45 g/mol
• Exact Mass: 1747.50
• IUPAC Name: 4-[4-[azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-chloropyridine;N-[4-[4-[(4-chlorophenyl)-[methyl-(1-methylpiperidin-4-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,5-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(4-pyrazin-2-ylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol
• SMILES: CC(=O)Nc1cc(-c2cc(C(c3ccc(Cl)cc3)N(C)C3CCN(C)CC3)c(-c3ncn[nH]3)s2)ccn1.Cc1ccc(C)c(C(O)c2cc(-c3ccncc3)sc2C2=NN=CC2)c1.Clc1ccc(C(c2cc(-c3ccnc(Cl)c3)sc2-c2ncc[nH]2)N2CCC2)cc1.OC(c1ccc(-c2cnccn2)cc1)c1cc(-c2ccncc2)sc1C1=NN=CC1
• InChI: InChI=1S/C27H30ClN7OS.C23H17N5OS.C22H18Cl2N4S.C21H19N3OS/c1-17(36)32-24-14-19(8-11-29-24)23-15-22(26(37-23)27-30-16-31-33-27)25(18-4-6-20(28)7-5-18)35(3)21-9-12-34(2)13-10-21;29-22(17-3-1-15(2-4-17)20-14-25-11-12-26-20)18-13-21(16-5-8-24-9-6-16)30-23(18)19-7-10-27-28-19;23-16-4-2-14(3-5-16)20(28-10-1-11-28)17-13-18(15-6-7-25-19(24)12-15)29-21(17)22-26-8-9-27-22;1-13-3-4-14(2)16(11-13)20(25)17-12-19(15-5-8-22-9-6-15)26-21(17)18-7-10-23-24-18/h4-8,11,14-16,21,25H,9-10,12-13H2,1-3H3,(H,29,32,36)(H,30,31,33);1-6,8-14,22,29H,7H2;2-9,12-13,20H,1,10-11H2,(H,26,27);3-6,8-12,20,25H,7H2,1-2H3
• InChIKey: KVXNQSUXCFHUMU-UHFFFAOYSA-N
• XLogP: 20.84
• TPSA: 276.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1750.45
LogP ≤ 5	20.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-chloropyridine;N-[4-[4-[(4-chlorophenyl)-[methyl-(1-methylpiperidin-4-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,5-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(4-pyrazin-2-ylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol?

The IUPAC name of 4-[4-[azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-chloropyridine;N-[4-[4-[(4-chlorophenyl)-[methyl-(1-methylpiperidin-4-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,5-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(4-pyrazin-2-ylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol (CID 159256131) is 4-[4-[azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-chloropyridine;N-[4-[4-[(4-chlorophenyl)-[methyl-(1-methylpiperidin-4-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,5-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(4-pyrazin-2-ylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol.

What is the SMILES notation for 4-[4-[azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-chloropyridine;N-[4-[4-[(4-chlorophenyl)-[methyl-(1-methylpiperidin-4-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,5-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(4-pyrazin-2-ylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol?

The canonical SMILES for 4-[4-[azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-chloropyridine;N-[4-[4-[(4-chlorophenyl)-[methyl-(1-methylpiperidin-4-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,5-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(4-pyrazin-2-ylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol is CC(=O)Nc1cc(-c2cc(C(c3ccc(Cl)cc3)N(C)C3CCN(C)CC3)c(-c3ncn[nH]3)s2)ccn1.Cc1ccc(C)c(C(O)c2cc(-c3ccncc3)sc2C2=NN=CC2)c1.Clc1ccc(C(c2cc(-c3ccnc(Cl)c3)sc2-c2ncc[nH]2)N2CCC2)cc1.OC(c1ccc(-c2cnccn2)cc1)c1cc(-c2ccncc2)sc1C1=NN=CC1.

What is the InChIKey of 4-[4-[azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-chloropyridine;N-[4-[4-[(4-chlorophenyl)-[methyl-(1-methylpiperidin-4-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,5-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(4-pyrazin-2-ylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol?

The InChIKey is KVXNQSUXCFHUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7OS.C23H17N5OS.C22H18Cl2N4S.C21H19N3OS/c1-17(36)32-24-14-19(8-11-29-24)23-15-22(26(37-23)27-30-16-31-33-27)25(18-4-6-20(28)7-5-18)35(3)21-9-12-34(2)13-10-21;29-22(17-3-1-15(2-4-17)20-14-25-11-12-26-20)18-13-21(16-5-8-24-9-6-16)30-23(18)19-7-10-27-28-19;23-16-4-2-14(3-5-16)20(28-10-1-11-28)17-13-18(15-6-7-25-19(24)12-15)29-21(17)22-26-8-9-27-22;1-13-3-4-14(2)16(11-13)20(25)17-12-19(15-5-8-22-9-6-15)26-21(17)18-7-10-23-24-18/h4-8,11,14-16,21,25H,9-10,12-13H2,1-3H3,(H,29,32,36)(H,30,31,33);1-6,8-14,22,29H,7H2;2-9,12-13,20H,1,10-11H2,(H,26,27);3-6,8-12,20,25H,7H2,1-2H3.

What are the key properties of 4-[4-[azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-chloropyridine;N-[4-[4-[(4-chlorophenyl)-[methyl-(1-methylpiperidin-4-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,5-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(4-pyrazin-2-ylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol?

4-[4-[azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-chloropyridine;N-[4-[4-[(4-chlorophenyl)-[methyl-(1-methylpiperidin-4-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,5-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(4-pyrazin-2-ylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol has a molecular weight of 1750.45 g/mol, XLogP of 20.84, 21 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-chloropyridine;N-[4-[4-[(4-chlorophenyl)-[methyl-(1-methylpiperidin-4-yl)amino]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide;(2,5-dimethylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;(4-pyrazin-2-ylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol is sourced from PubChem (CID 159256131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).