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

C67H51N11O3S — CID 158481767

About 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;6-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]quinoline;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;6-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]quinoline;1-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]-2-phenylethanethione (PubChem CID 158481767) has the molecular formula C67H51N11O3S and a molecular weight of 1090.29 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;6-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]quinoline;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;6-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]quinoline;1-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]-2-phenylethanethione
• PubChem CID: 158481767
• Molecular Formula: C67H51N11O3S
• Molecular Weight: 1090.29 g/mol
• Exact Mass: 1089.39
• IUPAC Name: 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;6-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]quinoline;1-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]-2-phenylethanethione
• SMILES: Cc1cccc(-c2nn(C(=S)Cc3ccccc3)cc2-c2ccnc3ccccc23)n1.Cc1cccc(C2=NCC=C2c2ccc3ncccc3c2)n1.NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1
• InChI: InChI=1S/C26H20N4S.C22H16N4O3.C19H15N3/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;1-13-4-2-6-18(22-13)19-16(9-11-21-19)14-7-8-17-15(12-14)5-3-10-20-17/h2-15,17H,16H2,1H3;1-11H,12H2,(H2,23,27)(H,25,26);2-10,12H,11H2,1H3
• InChIKey: HHPILELSGKPTBQ-UHFFFAOYSA-N
• XLogP: 13.34
• TPSA: 184.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.29
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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;6-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]quinoline;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;6-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]quinoline;1-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]-2-phenylethanethione (CID 158481767) is 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;6-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]quinoline;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;6-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]quinoline;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;6-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]quinoline;1-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]-2-phenylethanethione is Cc1cccc(-c2nn(C(=S)Cc3ccccc3)cc2-c2ccnc3ccccc23)n1.Cc1cccc(C2=NCC=C2c2ccc3ncccc3c2)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;6-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]quinoline;1-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]-2-phenylethanethione?

The InChIKey is HHPILELSGKPTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4S.C22H16N4O3.C19H15N3/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;1-13-4-2-6-18(22-13)19-16(9-11-21-19)14-7-8-17-15(12-14)5-3-10-20-17/h2-15,17H,16H2,1H3;1-11H,12H2,(H2,23,27)(H,25,26);2-10,12H,11H2,1H3.

What are the key properties of 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;6-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]quinoline;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;6-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]quinoline;1-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]-2-phenylethanethione has a molecular weight of 1090.29 g/mol, XLogP of 13.34, 10 rotatable bonds, 2 hydrogen bond donors, and 13 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;6-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]quinoline;1-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]-2-phenylethanethione is sourced from PubChem (CID 158481767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).