4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide;2-phenyl-4-(5-pyridin-2-yl-2H-pyrrol-4-yl)pyridine

C103H84N20O4S — CID 159935826

About 4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide;2-phenyl-4-(5-pyridin-2-yl-2H-pyrrol-4-yl)pyridine

4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide;2-phenyl-4-(5-pyridin-2-yl-2H-pyrrol-4-yl)pyridine (PubChem CID 159935826) has the molecular formula C103H84N20O4S and a molecular weight of 1698.01 g/mol. Its IUPAC name is 4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide;2-phenyl-4-(5-pyridin-2-yl-2H-pyrrol-4-yl)pyridine.

Molecular Properties

• Compound Name: 4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide;2-phenyl-4-(5-pyridin-2-yl-2H-pyrrol-4-yl)pyridine
• PubChem CID: 159935826
• Molecular Formula: C103H84N20O4S
• Molecular Weight: 1698.01 g/mol
• Exact Mass: 1696.67
• IUPAC Name: 4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide;2-phenyl-4-(5-pyridin-2-yl-2H-pyrrol-4-yl)pyridine
• SMILES: C1=C(c2ccnc(-c3ccccc3)c2)C(c2ccccn2)=NC1.Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3nccnc3c2)n1.Cc1cccc(-c2nc(-c3ccc(C(N)=O)cc3)nn2-c2ccc3c(c2)OCO3)n1.Cc1cccc(-c2nn(C(=S)Nc3ccccc3)cc2-c2ccnc3ccccc23)n1.Cc1nc(-c2ccccc2)c(-c2ccncc2)o1
• InChI: InChI=1S/C25H19N5S.C22H17N5O3.C21H21N5.C20H15N3.C15H12N2O/c1-17-8-7-13-23(27-17)24-21(19-14-15-26-22-12-6-5-11-20(19)22)16-30(29-24)25(31)28-18-9-3-2-4-10-18;1-13-3-2-4-17(24-13)22-25-21(15-7-5-14(6-8-15)20(23)28)26-27(22)16-9-10-18-19(11-16)30-12-29-18;1-13-6-5-7-16(24-13)19-18(25-20(26-19)21(2,3)4)14-8-9-15-17(12-14)23-11-10-22-15;1-2-6-15(7-3-1)19-14-16(9-12-22-19)17-10-13-23-20(17)18-8-4-5-11-21-18;1-11-17-14(12-5-3-2-4-6-12)15(18-11)13-7-9-16-10-8-13/h2-16H,1H3,(H,28,31);2-11H,12H2,1H3,(H2,23,28);5-12H,1-4H3,(H,25,26);1-12,14H,13H2;2-10H,1H3
• InChIKey: OAFWOXWCPUGMKN-UHFFFAOYSA-N
• XLogP: 21.28
• TPSA: 305.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1698.01
LogP ≤ 5	21.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide;2-phenyl-4-(5-pyridin-2-yl-2H-pyrrol-4-yl)pyridine?

The IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide;2-phenyl-4-(5-pyridin-2-yl-2H-pyrrol-4-yl)pyridine (CID 159935826) is 4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide;2-phenyl-4-(5-pyridin-2-yl-2H-pyrrol-4-yl)pyridine.

What is the SMILES notation for 4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide;2-phenyl-4-(5-pyridin-2-yl-2H-pyrrol-4-yl)pyridine?

The canonical SMILES for 4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide;2-phenyl-4-(5-pyridin-2-yl-2H-pyrrol-4-yl)pyridine is C1=C(c2ccnc(-c3ccccc3)c2)C(c2ccccn2)=NC1.Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3nccnc3c2)n1.Cc1cccc(-c2nc(-c3ccc(C(N)=O)cc3)nn2-c2ccc3c(c2)OCO3)n1.Cc1cccc(-c2nn(C(=S)Nc3ccccc3)cc2-c2ccnc3ccccc23)n1.Cc1nc(-c2ccccc2)c(-c2ccncc2)o1.

What is the InChIKey of 4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide;2-phenyl-4-(5-pyridin-2-yl-2H-pyrrol-4-yl)pyridine?

The InChIKey is OAFWOXWCPUGMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5S.C22H17N5O3.C21H21N5.C20H15N3.C15H12N2O/c1-17-8-7-13-23(27-17)24-21(19-14-15-26-22-12-6-5-11-20(19)22)16-30(29-24)25(31)28-18-9-3-2-4-10-18;1-13-3-2-4-17(24-13)22-25-21(15-7-5-14(6-8-15)20(23)28)26-27(22)16-9-10-18-19(11-16)30-12-29-18;1-13-6-5-7-16(24-13)19-18(25-20(26-19)21(2,3)4)14-8-9-15-17(12-14)23-11-10-22-15;1-2-6-15(7-3-1)19-14-16(9-12-22-19)17-10-13-23-20(17)18-8-4-5-11-21-18;1-11-17-14(12-5-3-2-4-6-12)15(18-11)13-7-9-16-10-8-13/h2-16H,1H3,(H,28,31);2-11H,12H2,1H3,(H2,23,28);5-12H,1-4H3,(H,25,26);1-12,14H,13H2;2-10H,1H3.

What are the key properties of 4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide;2-phenyl-4-(5-pyridin-2-yl-2H-pyrrol-4-yl)pyridine?

4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide;2-phenyl-4-(5-pyridin-2-yl-2H-pyrrol-4-yl)pyridine has a molecular weight of 1698.01 g/mol, XLogP of 21.28, 14 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide;2-phenyl-4-(5-pyridin-2-yl-2H-pyrrol-4-yl)pyridine is sourced from PubChem (CID 159935826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).