tert-butyl 4-[4-[(2S)-1-acetyl-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,4-dibromo-1,3-thiazole;1,1-dichloroethane;methane;2,2,2-trifluoroacetic acid

C103H150BBr3Cl2F3N15O16S4 — CID 157225469

About tert-butyl 4-[4-[(2S)-1-acetyl-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,4-dibromo-1,3-thiazole;1,1-dichloroethane;methane;2,2,2-trifluoroacetic acid

tert-butyl 4-[4-[(2S)-1-acetyl-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,4-dibromo-1,3-thiazole;1,1-dichloroethane;methane;2,2,2-trifluoroacetic acid (PubChem CID 157225469) has the molecular formula C103H150BBr3Cl2F3N15O16S4 and a molecular weight of 2361.11 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2S)-1-acetyl-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,4-dibromo-1,3-thiazole;1,1-dichloroethane;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[(2S)-1-acetyl-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,4-dibromo-1,3-thiazole;1,1-dichloroethane;methane;2,2,2-trifluoroacetic acid
• PubChem CID: 157225469
• Molecular Formula: C103H150BBr3Cl2F3N15O16S4
• Molecular Weight: 2361.11 g/mol
• Exact Mass: 2355.72
• IUPAC Name: tert-butyl 4-[4-[(2S)-1-acetyl-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,4-dibromo-1,3-thiazole;1,1-dichloroethane;methane;2,2,2-trifluoroacetic acid
• SMILES: Brc1csc(Br)n1.C.C.CC(=O)N1c2ccc(-c3csc(N4CCN(C(=O)OC(C)(C)C)CC4)n3)c(OC3CCC3)c2CC[C@@H]1C.CC(=O)N1c2ccc(-c3csc(N4CCNCC4)n3)c(OC3CCC3)c2CC[C@@H]1C.CC(=O)N1c2ccc(B3OC(C)(C)C(C)(C)O3)c(OC3CCC3)c2CC[C@@H]1C.CC(C)(C)OC(=O)N1CCN(c2nc(Br)cs2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(Cl)Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H38N4O4S.C23H30N4O2S.C22H32BNO4.C12H18BrN3O2S.C9H18N2O2.C3HBr2NS.C2H4Cl2.C2HF3O2.2CH4/c1-18-9-10-22-24(32(18)19(2)33)12-11-21(25(22)35-20-7-6-8-20)23-17-37-26(29-23)30-13-15-31(16-14-30)27(34)36-28(3,4)5;1-15-6-7-19-21(27(15)16(2)28)9-8-18(22(19)29-17-4-3-5-17)20-14-30-23(25-20)26-12-10-24-11-13-26;1-14-10-11-17-19(24(14)15(2)25)13-12-18(20(17)26-16-8-7-9-16)23-27-21(3,4)22(5,6)28-23;1-12(2,3)18-11(17)16-6-4-15(5-7-16)10-14-9(13)8-19-10;1-9(2,3)13-8(12)11-6-4-10-5-7-11;4-2-1-7-3(5)6-2;1-2(3)4;3-2(4,5)1(6)7;;/h11-12,17-18,20H,6-10,13-16H2,1-5H3;8-9,14-15,17,24H,3-7,10-13H2,1-2H3;12-14,16H,7-11H2,1-6H3;8H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1H;2H,1H3;(H,6,7);2*1H4/t18-;15-;14-;;;;;;;/m000......./s1
• InChIKey: QAFYZBFJBHIORW-YZBJQTRGSA-N
• XLogP: 23.10
• TPSA: 318.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 12
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2361.11
LogP ≤ 5	23.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2S)-1-acetyl-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,4-dibromo-1,3-thiazole;1,1-dichloroethane;methane;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 4-[4-[(2S)-1-acetyl-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,4-dibromo-1,3-thiazole;1,1-dichloroethane;methane;2,2,2-trifluoroacetic acid (CID 157225469) is tert-butyl 4-[4-[(2S)-1-acetyl-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,4-dibromo-1,3-thiazole;1,1-dichloroethane;methane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 4-[4-[(2S)-1-acetyl-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,4-dibromo-1,3-thiazole;1,1-dichloroethane;methane;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 4-[4-[(2S)-1-acetyl-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,4-dibromo-1,3-thiazole;1,1-dichloroethane;methane;2,2,2-trifluoroacetic acid is Brc1csc(Br)n1.C.C.CC(=O)N1c2ccc(-c3csc(N4CCN(C(=O)OC(C)(C)C)CC4)n3)c(OC3CCC3)c2CC[C@@H]1C.CC(=O)N1c2ccc(-c3csc(N4CCNCC4)n3)c(OC3CCC3)c2CC[C@@H]1C.CC(=O)N1c2ccc(B3OC(C)(C)C(C)(C)O3)c(OC3CCC3)c2CC[C@@H]1C.CC(C)(C)OC(=O)N1CCN(c2nc(Br)cs2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(Cl)Cl.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[4-[(2S)-1-acetyl-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,4-dibromo-1,3-thiazole;1,1-dichloroethane;methane;2,2,2-trifluoroacetic acid?

The InChIKey is QAFYZBFJBHIORW-YZBJQTRGSA-N. The full InChI is InChI=1S/C28H38N4O4S.C23H30N4O2S.C22H32BNO4.C12H18BrN3O2S.C9H18N2O2.C3HBr2NS.C2H4Cl2.C2HF3O2.2CH4/c1-18-9-10-22-24(32(18)19(2)33)12-11-21(25(22)35-20-7-6-8-20)23-17-37-26(29-23)30-13-15-31(16-14-30)27(34)36-28(3,4)5;1-15-6-7-19-21(27(15)16(2)28)9-8-18(22(19)29-17-4-3-5-17)20-14-30-23(25-20)26-12-10-24-11-13-26;1-14-10-11-17-19(24(14)15(2)25)13-12-18(20(17)26-16-8-7-9-16)23-27-21(3,4)22(5,6)28-23;1-12(2,3)18-11(17)16-6-4-15(5-7-16)10-14-9(13)8-19-10;1-9(2,3)13-8(12)11-6-4-10-5-7-11;4-2-1-7-3(5)6-2;1-2(3)4;3-2(4,5)1(6)7;;/h11-12,17-18,20H,6-10,13-16H2,1-5H3;8-9,14-15,17,24H,3-7,10-13H2,1-2H3;12-14,16H,7-11H2,1-6H3;8H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1H;2H,1H3;(H,6,7);2*1H4/t18-;15-;14-;;;;;;;/m000......./s1.

What are the key properties of tert-butyl 4-[4-[(2S)-1-acetyl-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,4-dibromo-1,3-thiazole;1,1-dichloroethane;methane;2,2,2-trifluoroacetic acid?

tert-butyl 4-[4-[(2S)-1-acetyl-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,4-dibromo-1,3-thiazole;1,1-dichloroethane;methane;2,2,2-trifluoroacetic acid has a molecular weight of 2361.11 g/mol, XLogP of 23.10, 12 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[(2S)-1-acetyl-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,4-dibromo-1,3-thiazole;1,1-dichloroethane;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157225469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).