tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate

C71H91BrFN17O6S2 — CID 158416240

About tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate (PubChem CID 158416240) has the molecular formula C71H91BrFN17O6S2 and a molecular weight of 1441.66 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate
• PubChem CID: 158416240
• Molecular Formula: C71H91BrFN17O6S2
• Molecular Weight: 1441.66 g/mol
• Exact Mass: 1439.59
• IUPAC Name: tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate
• SMILES: CCc1nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C#N)ns1.CCc1nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn2c1N(C)c1nc(Br)ns1.CCc1nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn2c1NC
• InChI: InChI=1S/C29H32FN7O2S.C22H29BrN6O2S.C20H30N4O2/c1-6-23-26(35(5)27-33-25(34-40-27)22-9-8-21(30)15-20(22)16-31)37-17-19(7-10-24(37)32-23)18-11-13-36(14-12-18)28(38)39-29(2,3)4;1-6-16-18(27(5)20-25-19(23)26-32-20)29-13-15(7-8-17(29)24-16)14-9-11-28(12-10-14)21(30)31-22(2,3)4;1-6-16-18(21-5)24-13-15(7-8-17(24)22-16)14-9-11-23(12-10-14)19(25)26-20(2,3)4/h7-10,15,17-18H,6,11-14H2,1-5H3;7-8,13-14H,6,9-12H2,1-5H3;7-8,13-14,21H,6,9-12H2,1-5H3
• InChIKey: GZXUHHSMNBMLQR-UHFFFAOYSA-N
• XLogP: 15.75
• TPSA: 234.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.66
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate (CID 158416240) is tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate is CCc1nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C#N)ns1.CCc1nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn2c1N(C)c1nc(Br)ns1.CCc1nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn2c1NC.

What is the InChIKey of tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate?

The InChIKey is GZXUHHSMNBMLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O2S.C22H29BrN6O2S.C20H30N4O2/c1-6-23-26(35(5)27-33-25(34-40-27)22-9-8-21(30)15-20(22)16-31)37-17-19(7-10-24(37)32-23)18-11-13-36(14-12-18)28(38)39-29(2,3)4;1-6-16-18(27(5)20-25-19(23)26-32-20)29-13-15(7-8-17(29)24-16)14-9-11-28(12-10-14)21(30)31-22(2,3)4;1-6-16-18(21-5)24-13-15(7-8-17(24)22-16)14-9-11-23(12-10-14)19(25)26-20(2,3)4/h7-10,15,17-18H,6,11-14H2,1-5H3;7-8,13-14H,6,9-12H2,1-5H3;7-8,13-14,21H,6,9-12H2,1-5H3.

What are the key properties of tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate has a molecular weight of 1441.66 g/mol, XLogP of 15.75, 12 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158416240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).