4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-isocyano-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate;4-[[8-[4-(hydroxymethyl)-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-(isocyanomethyl)-4-methylsulfanylbenzene;methane;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol

C104H138BrCl2N17O8S4 — CID 159984141

About 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-isocyano-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate;4-[[8-[4-(hydroxymethyl)-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-(isocyanomethyl)-4-methylsulfanylbenzene;methane;[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;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-isocyano-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate;4-[[8-[4-(hydroxymethyl)-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-(isocyanomethyl)-4-methylsulfanylbenzene;methane;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol (PubChem CID 159984141) has the molecular formula C104H138BrCl2N17O8S4 and a molecular weight of 2033.44 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;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-isocyano-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate;4-[[8-[4-(hydroxymethyl)-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-(isocyanomethyl)-4-methylsulfanylbenzene;methane;[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;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-isocyano-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate;4-[[8-[4-(hydroxymethyl)-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-(isocyanomethyl)-4-methylsulfanylbenzene;methane;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol
• PubChem CID: 159984141
• Molecular Formula: C104H138BrCl2N17O8S4
• Molecular Weight: 2033.44 g/mol
• Exact Mass: 2029.84
• IUPAC Name: 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-isocyano-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate;4-[[8-[4-(hydroxymethyl)-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-(isocyanomethyl)-4-methylsulfanylbenzene;methane;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol
• SMILES: C.CC(C)(C)OC(=O)N(CCCl)CCCl.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CSc1ccc(C2(CO)CCCCC2)cc1.CSc1ccc(C2(CO)CCN(c3cccn4nc(Nc5ccc(C(=O)N(C)C6CCN(C)CC6)cc5)nc34)CC2)cc1.[C-]#[N+]C1(c2ccc(SC)cc2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]Cc1ccc(SC)cc1
• InChI: InChI=1S/C33H41N7O2S.C20H23BrN6O.C18H24N2O2S.C14H20OS.C9H17Cl2NO2.C9H9NS.CH4/c1-37-19-14-27(15-20-37)38(2)31(42)24-6-10-26(11-7-24)34-32-35-30-29(5-4-18-40(30)36-32)39-21-16-33(23-41,17-22-39)25-8-12-28(43-3)13-9-25;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;1-17(2,3)22-16(21)20-12-10-18(19-4,11-13-20)14-6-8-15(23-5)9-7-14;1-16-13-7-5-12(6-8-13)14(11-15)9-3-2-4-10-14;1-9(2,3)14-8(13)12(6-4-10)7-5-11;1-10-7-8-3-5-9(11-2)6-4-8;/h4-13,18,27,41H,14-17,19-23H2,1-3H3,(H,34,36);3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24);6-9H,10-13H2,1-3,5H3;5-8,15H,2-4,9-11H2,1H3;4-7H2,1-3H3;3-6H,7H2,2H3;1H4
• InChIKey: OGCSFVBKPQIPDF-UHFFFAOYSA-N
• XLogP: 22.61
• TPSA: 243.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2033.44
LogP ≤ 5	22.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-isocyano-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate;4-[[8-[4-(hydroxymethyl)-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-(isocyanomethyl)-4-methylsulfanylbenzene;methane;[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;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-isocyano-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate;4-[[8-[4-(hydroxymethyl)-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-(isocyanomethyl)-4-methylsulfanylbenzene;methane;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol (CID 159984141) is 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-isocyano-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate;4-[[8-[4-(hydroxymethyl)-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-(isocyanomethyl)-4-methylsulfanylbenzene;methane;[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;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-isocyano-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate;4-[[8-[4-(hydroxymethyl)-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-(isocyanomethyl)-4-methylsulfanylbenzene;methane;[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;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-isocyano-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate;4-[[8-[4-(hydroxymethyl)-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-(isocyanomethyl)-4-methylsulfanylbenzene;methane;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol is C.CC(C)(C)OC(=O)N(CCCl)CCCl.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CSc1ccc(C2(CO)CCCCC2)cc1.CSc1ccc(C2(CO)CCN(c3cccn4nc(Nc5ccc(C(=O)N(C)C6CCN(C)CC6)cc5)nc34)CC2)cc1.[C-]#[N+]C1(c2ccc(SC)cc2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]Cc1ccc(SC)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;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-isocyano-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate;4-[[8-[4-(hydroxymethyl)-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-(isocyanomethyl)-4-methylsulfanylbenzene;methane;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol?

The InChIKey is OGCSFVBKPQIPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O2S.C20H23BrN6O.C18H24N2O2S.C14H20OS.C9H17Cl2NO2.C9H9NS.CH4/c1-37-19-14-27(15-20-37)38(2)31(42)24-6-10-26(11-7-24)34-32-35-30-29(5-4-18-40(30)36-32)39-21-16-33(23-41,17-22-39)25-8-12-28(43-3)13-9-25;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;1-17(2,3)22-16(21)20-12-10-18(19-4,11-13-20)14-6-8-15(23-5)9-7-14;1-16-13-7-5-12(6-8-13)14(11-15)9-3-2-4-10-14;1-9(2,3)14-8(13)12(6-4-10)7-5-11;1-10-7-8-3-5-9(11-2)6-4-8;/h4-13,18,27,41H,14-17,19-23H2,1-3H3,(H,34,36);3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24);6-9H,10-13H2,1-3,5H3;5-8,15H,2-4,9-11H2,1H3;4-7H2,1-3H3;3-6H,7H2,2H3;1H4.

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;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-isocyano-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate;4-[[8-[4-(hydroxymethyl)-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-(isocyanomethyl)-4-methylsulfanylbenzene;methane;[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;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-isocyano-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate;4-[[8-[4-(hydroxymethyl)-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-(isocyanomethyl)-4-methylsulfanylbenzene;methane;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol has a molecular weight of 2033.44 g/mol, XLogP of 22.61, 23 rotatable bonds, 4 hydrogen bond donors, and 23 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;tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-isocyano-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate;4-[[8-[4-(hydroxymethyl)-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-(isocyanomethyl)-4-methylsulfanylbenzene;methane;[1-(4-methylsulfanylphenyl)cyclohexyl]methanol is sourced from PubChem (CID 159984141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).