tert-butyl 4-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;6-chloro-2,8-dimethylimidazo[1,2-b]pyridazine;2,6-dichloro-4-fluoro-1,3-benzothiazole;6-(7-fluoro-2-piperidin-4-yl-3H-indol-5-yl)-2,8-dimethylimidazo[1,2-b]pyridazine;methane;dihydrochloride

C127H151Cl6F6N21O10S5 — CID 162029376

About tert-butyl 4-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;6-chloro-2,8-dimethylimidazo[1,2-b]pyridazine;2,6-dichloro-4-fluoro-1,3-benzothiazole;6-(7-fluoro-2-piperidin-4-yl-3H-indol-5-yl)-2,8-dimethylimidazo[1,2-b]pyridazine;methane;dihydrochloride

tert-butyl 4-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;6-chloro-2,8-dimethylimidazo[1,2-b]pyridazine;2,6-dichloro-4-fluoro-1,3-benzothiazole;6-(7-fluoro-2-piperidin-4-yl-3H-indol-5-yl)-2,8-dimethylimidazo[1,2-b]pyridazine;methane;dihydrochloride (PubChem CID 162029376) has the molecular formula C127H151Cl6F6N21O10S5 and a molecular weight of 2618.78 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;6-chloro-2,8-dimethylimidazo[1,2-b]pyridazine;2,6-dichloro-4-fluoro-1,3-benzothiazole;6-(7-fluoro-2-piperidin-4-yl-3H-indol-5-yl)-2,8-dimethylimidazo[1,2-b]pyridazine;methane;dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;6-chloro-2,8-dimethylimidazo[1,2-b]pyridazine;2,6-dichloro-4-fluoro-1,3-benzothiazole;6-(7-fluoro-2-piperidin-4-yl-3H-indol-5-yl)-2,8-dimethylimidazo[1,2-b]pyridazine;methane;dihydrochloride
• PubChem CID: 162029376
• Molecular Formula: C127H151Cl6F6N21O10S5
• Molecular Weight: 2618.78 g/mol
• Exact Mass: 2613.86
• IUPAC Name: tert-butyl 4-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;6-chloro-2,8-dimethylimidazo[1,2-b]pyridazine;2,6-dichloro-4-fluoro-1,3-benzothiazole;6-(7-fluoro-2-piperidin-4-yl-3H-indol-5-yl)-2,8-dimethylimidazo[1,2-b]pyridazine;methane;dihydrochloride
• SMILES: C.C.CC(C)(C)OC(=O)N1CC=C(c2nc3c(F)cc(Cl)cc3s2)CC1.CC1=CCN(C(=O)OC(C)(C)C)CC1.Cc1cc(F)c2nc(C3=CCN(C(=O)OC(C)(C)C)CC3)sc2c1.Cc1cc(F)c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)sc2c1.Cc1cn2nc(-c3cc(F)c4c(c3)CC(C3CCNCC3)=N4)cc(C)c2n1.Cc1cn2nc(-c3cc(F)c4nc(C5CCN(C(=O)OC(C)(C)C)CC5)sc4c3)cc(C)c2n1.Cc1cn2nc(Cl)cc(C)c2n1.Cl.Cl.Fc1cc(Cl)cc2sc(Cl)nc12
• InChI: InChI=1S/C25H28FN5O2S.C21H22FN5.C18H23FN2O2S.C18H21FN2O2S.C17H18ClFN2O2S.C11H19NO2.C8H8ClN3.C7H2Cl2FNS.2CH4.2ClH/c1-14-10-19(29-31-13-15(2)27-22(14)31)17-11-18(26)21-20(12-17)34-23(28-21)16-6-8-30(9-7-16)24(32)33-25(3,4)5;1-12-7-19(26-27-11-13(2)24-21(12)27)15-8-16-10-18(14-3-5-23-6-4-14)25-20(16)17(22)9-15;2*1-11-9-13(19)15-14(10-11)24-16(20-15)12-5-7-21(8-6-12)17(22)23-18(2,3)4;1-17(2,3)23-16(22)21-6-4-10(5-7-21)15-20-14-12(19)8-11(18)9-13(14)24-15;1-9-5-7-12(8-6-9)10(13)14-11(2,3)4;1-5-3-7(9)11-12-4-6(2)10-8(5)12;8-3-1-4(10)6-5(2-3)12-7(9)11-6;;;;/h10-13,16H,6-9H2,1-5H3;7-9,11,14,23H,3-6,10H2,1-2H3;9-10,12H,5-8H2,1-4H3;5,9-10H,6-8H2,1-4H3;4,8-9H,5-7H2,1-3H3;5H,6-8H2,1-4H3;3-4H,1-2H3;1-2H;2*1H4;2*1H
• InChIKey: AFKUOGKBDJEIHQ-UHFFFAOYSA-N
• XLogP: 34.83
• TPSA: 327.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 31
• Rotatable Bonds: 7
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2618.78
LogP ≤ 5	34.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;6-chloro-2,8-dimethylimidazo[1,2-b]pyridazine;2,6-dichloro-4-fluoro-1,3-benzothiazole;6-(7-fluoro-2-piperidin-4-yl-3H-indol-5-yl)-2,8-dimethylimidazo[1,2-b]pyridazine;methane;dihydrochloride?

The IUPAC name of tert-butyl 4-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;6-chloro-2,8-dimethylimidazo[1,2-b]pyridazine;2,6-dichloro-4-fluoro-1,3-benzothiazole;6-(7-fluoro-2-piperidin-4-yl-3H-indol-5-yl)-2,8-dimethylimidazo[1,2-b]pyridazine;methane;dihydrochloride (CID 162029376) is tert-butyl 4-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;6-chloro-2,8-dimethylimidazo[1,2-b]pyridazine;2,6-dichloro-4-fluoro-1,3-benzothiazole;6-(7-fluoro-2-piperidin-4-yl-3H-indol-5-yl)-2,8-dimethylimidazo[1,2-b]pyridazine;methane;dihydrochloride.

What is the SMILES notation for tert-butyl 4-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;6-chloro-2,8-dimethylimidazo[1,2-b]pyridazine;2,6-dichloro-4-fluoro-1,3-benzothiazole;6-(7-fluoro-2-piperidin-4-yl-3H-indol-5-yl)-2,8-dimethylimidazo[1,2-b]pyridazine;methane;dihydrochloride?

The canonical SMILES for tert-butyl 4-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;6-chloro-2,8-dimethylimidazo[1,2-b]pyridazine;2,6-dichloro-4-fluoro-1,3-benzothiazole;6-(7-fluoro-2-piperidin-4-yl-3H-indol-5-yl)-2,8-dimethylimidazo[1,2-b]pyridazine;methane;dihydrochloride is C.C.CC(C)(C)OC(=O)N1CC=C(c2nc3c(F)cc(Cl)cc3s2)CC1.CC1=CCN(C(=O)OC(C)(C)C)CC1.Cc1cc(F)c2nc(C3=CCN(C(=O)OC(C)(C)C)CC3)sc2c1.Cc1cc(F)c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)sc2c1.Cc1cn2nc(-c3cc(F)c4c(c3)CC(C3CCNCC3)=N4)cc(C)c2n1.Cc1cn2nc(-c3cc(F)c4nc(C5CCN(C(=O)OC(C)(C)C)CC5)sc4c3)cc(C)c2n1.Cc1cn2nc(Cl)cc(C)c2n1.Cl.Cl.Fc1cc(Cl)cc2sc(Cl)nc12.

What is the InChIKey of tert-butyl 4-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;6-chloro-2,8-dimethylimidazo[1,2-b]pyridazine;2,6-dichloro-4-fluoro-1,3-benzothiazole;6-(7-fluoro-2-piperidin-4-yl-3H-indol-5-yl)-2,8-dimethylimidazo[1,2-b]pyridazine;methane;dihydrochloride?

The InChIKey is AFKUOGKBDJEIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2S.C21H22FN5.C18H23FN2O2S.C18H21FN2O2S.C17H18ClFN2O2S.C11H19NO2.C8H8ClN3.C7H2Cl2FNS.2CH4.2ClH/c1-14-10-19(29-31-13-15(2)27-22(14)31)17-11-18(26)21-20(12-17)34-23(28-21)16-6-8-30(9-7-16)24(32)33-25(3,4)5;1-12-7-19(26-27-11-13(2)24-21(12)27)15-8-16-10-18(14-3-5-23-6-4-14)25-20(16)17(22)9-15;2*1-11-9-13(19)15-14(10-11)24-16(20-15)12-5-7-21(8-6-12)17(22)23-18(2,3)4;1-17(2,3)23-16(22)21-6-4-10(5-7-21)15-20-14-12(19)8-11(18)9-13(14)24-15;1-9-5-7-12(8-6-9)10(13)14-11(2,3)4;1-5-3-7(9)11-12-4-6(2)10-8(5)12;8-3-1-4(10)6-5(2-3)12-7(9)11-6;;;;/h10-13,16H,6-9H2,1-5H3;7-9,11,14,23H,3-6,10H2,1-2H3;9-10,12H,5-8H2,1-4H3;5,9-10H,6-8H2,1-4H3;4,8-9H,5-7H2,1-3H3;5H,6-8H2,1-4H3;3-4H,1-2H3;1-2H;2*1H4;2*1H.

What are the key properties of tert-butyl 4-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;6-chloro-2,8-dimethylimidazo[1,2-b]pyridazine;2,6-dichloro-4-fluoro-1,3-benzothiazole;6-(7-fluoro-2-piperidin-4-yl-3H-indol-5-yl)-2,8-dimethylimidazo[1,2-b]pyridazine;methane;dihydrochloride?

tert-butyl 4-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;6-chloro-2,8-dimethylimidazo[1,2-b]pyridazine;2,6-dichloro-4-fluoro-1,3-benzothiazole;6-(7-fluoro-2-piperidin-4-yl-3H-indol-5-yl)-2,8-dimethylimidazo[1,2-b]pyridazine;methane;dihydrochloride has a molecular weight of 2618.78 g/mol, XLogP of 34.83, 7 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;6-chloro-2,8-dimethylimidazo[1,2-b]pyridazine;2,6-dichloro-4-fluoro-1,3-benzothiazole;6-(7-fluoro-2-piperidin-4-yl-3H-indol-5-yl)-2,8-dimethylimidazo[1,2-b]pyridazine;methane;dihydrochloride is sourced from PubChem (CID 162029376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).