4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;2-[2-(6-methyl-2-pyridinyl)-2H-pyrrol-3-yl]-1,5-naphthyridine;1-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]-2-phenylethanethione

C₆₆H₅₀N₁₂O₃S — CID 159566363

About 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;2-[2-(6-methyl-2-pyridinyl)-2H-pyrrol-3-yl]-1,5-naphthyridine;1-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]-2-phenylethanethione

4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;2-[2-(6-methyl-2-pyridinyl)-2H-pyrrol-3-yl]-1,5-naphthyridine;1-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]-2-phenylethanethione (PubChem CID 159566363) has the molecular formula C₆₆H₅₀N₁₂O₃S and a molecular weight of 1091.27 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;2-[2-(6-methyl-2-pyridinyl)-2H-pyrrol-3-yl]-1,5-naphthyridine;1-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]-2-phenylethanethione.

Molecular Properties

• Compound Name: 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;2-[2-(6-methyl-2-pyridinyl)-2H-pyrrol-3-yl]-1,5-naphthyridine;1-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]-2-phenylethanethione
• PubChem CID: 159566363
• Molecular Formula: C₆₆H₅₀N₁₂O₃S
• Molecular Weight: 1091.27 g/mol
• Exact Mass: 1090.38
• IUPAC Name: 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;2-[2-(6-methyl-2-pyridinyl)-2H-pyrrol-3-yl]-1,5-naphthyridine;1-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]-2-phenylethanethione
• SMILES: Cc1cccc(-c2nn(C(=S)Cc3ccccc3)cc2-c2ccnc3ccccc23)n1.Cc1cccc(C2N=CC=C2c2ccc3ncccc3n2)n1.NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1
• InChI: InChI=1S/C26H20N4S.C22H16N4O3.C18H14N4/c1-18-8-7-13-24(28-18)26-22(20-14-15-27-23-12-6-5-11-21(20)23)17-30(29-26)25(31)16-19-9-3-2-4-10-19;23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17;1-12-4-2-5-17(21-12)18-13(9-11-20-18)14-7-8-15-16(22-14)6-3-10-19-15/h2-15,17H,16H2,1H3;1-11H,12H2,(H2,23,27)(H,25,26);2-11,18H,1H3
• InChIKey: MHGCTRJIAILPRW-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 197.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.27
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;2-[2-(6-methyl-2-pyridinyl)-2H-pyrrol-3-yl]-1,5-naphthyridine;1-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]-2-phenylethanethione?

The IUPAC name of 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;2-[2-(6-methyl-2-pyridinyl)-2H-pyrrol-3-yl]-1,5-naphthyridine;1-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]-2-phenylethanethione (CID 159566363) is 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;2-[2-(6-methyl-2-pyridinyl)-2H-pyrrol-3-yl]-1,5-naphthyridine;1-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]-2-phenylethanethione.

What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;2-[2-(6-methyl-2-pyridinyl)-2H-pyrrol-3-yl]-1,5-naphthyridine;1-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]-2-phenylethanethione?

The canonical SMILES for 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;2-[2-(6-methyl-2-pyridinyl)-2H-pyrrol-3-yl]-1,5-naphthyridine;1-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]-2-phenylethanethione is Cc1cccc(-c2nn(C(=S)Cc3ccccc3)cc2-c2ccnc3ccccc23)n1.Cc1cccc(C2N=CC=C2c2ccc3ncccc3n2)n1.NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1.

What is the InChIKey of 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;2-[2-(6-methyl-2-pyridinyl)-2H-pyrrol-3-yl]-1,5-naphthyridine;1-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]-2-phenylethanethione?

The InChIKey is MHGCTRJIAILPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4S.C22H16N4O3.C18H14N4/c1-18-8-7-13-24(28-18)26-22(20-14-15-27-23-12-6-5-11-21(20)23)17-30(29-26)25(31)16-19-9-3-2-4-10-19;23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17;1-12-4-2-5-17(21-12)18-13(9-11-20-18)14-7-8-15-16(22-14)6-3-10-19-15/h2-15,17H,16H2,1H3;1-11H,12H2,(H2,23,27)(H,25,26);2-11,18H,1H3.

What are the key properties of 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;2-[2-(6-methyl-2-pyridinyl)-2H-pyrrol-3-yl]-1,5-naphthyridine;1-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]-2-phenylethanethione?

4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;2-[2-(6-methyl-2-pyridinyl)-2H-pyrrol-3-yl]-1,5-naphthyridine;1-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]-2-phenylethanethione has a molecular weight of 1091.27 g/mol, XLogP of 13.06, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;2-[2-(6-methyl-2-pyridinyl)-2H-pyrrol-3-yl]-1,5-naphthyridine;1-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]-2-phenylethanethione is sourced from PubChem (CID 159566363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159566363 — identifiers, structure, computed properties (public domain)

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