4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[4-(isocyanomethyl)-4-(4-methylsulfanylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol

C68H83BrN14O3S2 — CID 160540182

About 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[4-(isocyanomethyl)-4-(4-methylsulfanylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol

4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[4-(isocyanomethyl)-4-(4-methylsulfanylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol (PubChem CID 160540182) has the molecular formula C68H83BrN14O3S2 and a molecular weight of 1288.54 g/mol. Its IUPAC name is 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[4-(isocyanomethyl)-4-(4-methylsulfanylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol.

Molecular Properties

• Compound Name: 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[4-(isocyanomethyl)-4-(4-methylsulfanylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol
• PubChem CID: 160540182
• Molecular Formula: C68H83BrN14O3S2
• Molecular Weight: 1288.54 g/mol
• Exact Mass: 1286.54
• IUPAC Name: 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[4-(isocyanomethyl)-4-(4-methylsulfanylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol
• SMILES: CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CSc1ccc(C2(CO)CCCCC2)cc1.[C-]#[N+]CC1(c2ccc(SC)cc2)CCN(c2cccn3nc(Nc4ccc(C(=O)N(C)C5CCN(C)CC5)cc4)nc23)CC1
• InChI: InChI=1S/C34H40N8OS.C20H23BrN6O.C14H20OS/c1-35-24-34(26-9-13-29(44-4)14-10-26)17-22-41(23-18-34)30-6-5-19-42-31(30)37-33(38-42)36-27-11-7-25(8-12-27)32(43)40(3)28-15-20-39(2)21-16-28;1-25-12-9-16(10-13-25)26(2)19(28)14-5-7-15(8-6-14)22-20-23-18-17(21)4-3-11-27(18)24-20;1-16-13-7-5-12(6-8-13)14(11-15)9-3-2-4-10-14/h5-14,19,28H,15-18,20-24H2,2-4H3,(H,36,38);3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24);5-8,15H,2-4,9-11H2,1H3
• InChIKey: QWRJGKDVVNPHDN-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 159.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1288.54
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[4-(isocyanomethyl)-4-(4-methylsulfanylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol?

The IUPAC name of 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[4-(isocyanomethyl)-4-(4-methylsulfanylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol (CID 160540182) is 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[4-(isocyanomethyl)-4-(4-methylsulfanylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol.

What is the SMILES notation for 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[4-(isocyanomethyl)-4-(4-methylsulfanylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol?

The canonical SMILES for 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[4-(isocyanomethyl)-4-(4-methylsulfanylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol is CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CSc1ccc(C2(CO)CCCCC2)cc1.[C-]#[N+]CC1(c2ccc(SC)cc2)CCN(c2cccn3nc(Nc4ccc(C(=O)N(C)C5CCN(C)CC5)cc4)nc23)CC1.

What is the InChIKey of 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[4-(isocyanomethyl)-4-(4-methylsulfanylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol?

The InChIKey is QWRJGKDVVNPHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8OS.C20H23BrN6O.C14H20OS/c1-35-24-34(26-9-13-29(44-4)14-10-26)17-22-41(23-18-34)30-6-5-19-42-31(30)37-33(38-42)36-27-11-7-25(8-12-27)32(43)40(3)28-15-20-39(2)21-16-28;1-25-12-9-16(10-13-25)26(2)19(28)14-5-7-15(8-6-14)22-20-23-18-17(21)4-3-11-27(18)24-20;1-16-13-7-5-12(6-8-13)14(11-15)9-3-2-4-10-14/h5-14,19,28H,15-18,20-24H2,2-4H3,(H,36,38);3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24);5-8,15H,2-4,9-11H2,1H3.

What are the key properties of 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[4-(isocyanomethyl)-4-(4-methylsulfanylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol?

4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[4-(isocyanomethyl)-4-(4-methylsulfanylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol has a molecular weight of 1288.54 g/mol, XLogP of 12.82, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[4-(isocyanomethyl)-4-(4-methylsulfanylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol is sourced from PubChem (CID 160540182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).