4-[7-(2-isocyanoethylamino)-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(isocyanomethylamino)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]methanesulfonamide;2-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]oxyethanol;N-propan-2-yl-4-[4-propan-2-yloxy-7-(2,2,2-trifluoroethylamino)quinolin-2-yl]-1,3-thiazol-2-amine

C101H122F3N21O9S6 — CID 159077266

About 4-[7-(2-isocyanoethylamino)-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(isocyanomethylamino)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]methanesulfonamide;2-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]oxyethanol;N-propan-2-yl-4-[4-propan-2-yloxy-7-(2,2,2-trifluoroethylamino)quinolin-2-yl]-1,3-thiazol-2-amine

4-[7-(2-isocyanoethylamino)-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(isocyanomethylamino)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]methanesulfonamide;2-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]oxyethanol;N-propan-2-yl-4-[4-propan-2-yloxy-7-(2,2,2-trifluoroethylamino)quinolin-2-yl]-1,3-thiazol-2-amine (PubChem CID 159077266) has the molecular formula C101H122F3N21O9S6 and a molecular weight of 2023.62 g/mol. Its IUPAC name is 4-[7-(2-isocyanoethylamino)-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(isocyanomethylamino)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]methanesulfonamide;2-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]oxyethanol;N-propan-2-yl-4-[4-propan-2-yloxy-7-(2,2,2-trifluoroethylamino)quinolin-2-yl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-[7-(2-isocyanoethylamino)-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(isocyanomethylamino)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]methanesulfonamide;2-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]oxyethanol;N-propan-2-yl-4-[4-propan-2-yloxy-7-(2,2,2-trifluoroethylamino)quinolin-2-yl]-1,3-thiazol-2-amine
• PubChem CID: 159077266
• Molecular Formula: C101H122F3N21O9S6
• Molecular Weight: 2023.62 g/mol
• Exact Mass: 2021.80
• IUPAC Name: 4-[7-(2-isocyanoethylamino)-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(isocyanomethylamino)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]methanesulfonamide;2-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]oxyethanol;N-propan-2-yl-4-[4-propan-2-yloxy-7-(2,2,2-trifluoroethylamino)quinolin-2-yl]-1,3-thiazol-2-amine
• SMILES: CC(C)Nc1nc(-c2cc(OC(C)C)c3ccc(NCC(F)(F)F)cc3n2)cs1.CC(C)Nc1nc(-c2cc(OC(C)C)c3ccc(NS(C)(=O)=O)cc3n2)cs1.CC(C)Nc1nc(-c2cc(OC(C)C)c3ccc(OCCO)cc3n2)cs1.[C-]#[N+]CCNc1ccc2c(OC(C)(C)C)cc(-c3csc(NC(C)C)n3)nc2c1.[C-]#[N+]CNc1ccc2c(OC(C)C)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C22H27N5OS.C20H23F3N4OS.C20H23N5OS.C20H25N3O3S.C19H24N4O3S2/c1-14(2)25-21-27-19(13-29-21)18-12-20(28-22(3,4)5)16-8-7-15(11-17(16)26-18)24-10-9-23-6;1-11(2)25-19-27-17(9-29-19)16-8-18(28-12(3)4)14-6-5-13(7-15(14)26-16)24-10-20(21,22)23;1-12(2)23-20-25-18(10-27-20)17-9-19(26-13(3)4)15-7-6-14(22-11-21-5)8-16(15)24-17;1-12(2)21-20-23-18(11-27-20)17-10-19(26-13(3)4)15-6-5-14(25-8-7-24)9-16(15)22-17;1-11(2)20-19-22-17(10-27-19)16-9-18(26-12(3)4)14-7-6-13(8-15(14)21-16)23-28(5,24)25/h7-8,11-14,24H,9-10H2,1-5H3,(H,25,27);5-9,11-12,24H,10H2,1-4H3,(H,25,27);6-10,12-13,22H,11H2,1-4H3,(H,23,25);5-6,9-13,24H,7-8H2,1-4H3,(H,21,23);6-12,23H,1-5H3,(H,20,22)
• InChIKey: KAKGZLYDKBUJJN-UHFFFAOYSA-N
• XLogP: 25.56
• TPSA: 355.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 36
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2023.62
LogP ≤ 5	25.56
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-isocyanoethylamino)-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(isocyanomethylamino)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]methanesulfonamide;2-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]oxyethanol;N-propan-2-yl-4-[4-propan-2-yloxy-7-(2,2,2-trifluoroethylamino)quinolin-2-yl]-1,3-thiazol-2-amine?

The IUPAC name of 4-[7-(2-isocyanoethylamino)-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(isocyanomethylamino)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]methanesulfonamide;2-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]oxyethanol;N-propan-2-yl-4-[4-propan-2-yloxy-7-(2,2,2-trifluoroethylamino)quinolin-2-yl]-1,3-thiazol-2-amine (CID 159077266) is 4-[7-(2-isocyanoethylamino)-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(isocyanomethylamino)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]methanesulfonamide;2-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]oxyethanol;N-propan-2-yl-4-[4-propan-2-yloxy-7-(2,2,2-trifluoroethylamino)quinolin-2-yl]-1,3-thiazol-2-amine.

What is the SMILES notation for 4-[7-(2-isocyanoethylamino)-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(isocyanomethylamino)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]methanesulfonamide;2-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]oxyethanol;N-propan-2-yl-4-[4-propan-2-yloxy-7-(2,2,2-trifluoroethylamino)quinolin-2-yl]-1,3-thiazol-2-amine?

The canonical SMILES for 4-[7-(2-isocyanoethylamino)-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(isocyanomethylamino)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]methanesulfonamide;2-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]oxyethanol;N-propan-2-yl-4-[4-propan-2-yloxy-7-(2,2,2-trifluoroethylamino)quinolin-2-yl]-1,3-thiazol-2-amine is CC(C)Nc1nc(-c2cc(OC(C)C)c3ccc(NCC(F)(F)F)cc3n2)cs1.CC(C)Nc1nc(-c2cc(OC(C)C)c3ccc(NS(C)(=O)=O)cc3n2)cs1.CC(C)Nc1nc(-c2cc(OC(C)C)c3ccc(OCCO)cc3n2)cs1.[C-]#[N+]CCNc1ccc2c(OC(C)(C)C)cc(-c3csc(NC(C)C)n3)nc2c1.[C-]#[N+]CNc1ccc2c(OC(C)C)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of 4-[7-(2-isocyanoethylamino)-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(isocyanomethylamino)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]methanesulfonamide;2-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]oxyethanol;N-propan-2-yl-4-[4-propan-2-yloxy-7-(2,2,2-trifluoroethylamino)quinolin-2-yl]-1,3-thiazol-2-amine?

The InChIKey is KAKGZLYDKBUJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS.C20H23F3N4OS.C20H23N5OS.C20H25N3O3S.C19H24N4O3S2/c1-14(2)25-21-27-19(13-29-21)18-12-20(28-22(3,4)5)16-8-7-15(11-17(16)26-18)24-10-9-23-6;1-11(2)25-19-27-17(9-29-19)16-8-18(28-12(3)4)14-6-5-13(7-15(14)26-16)24-10-20(21,22)23;1-12(2)23-20-25-18(10-27-20)17-9-19(26-13(3)4)15-7-6-14(22-11-21-5)8-16(15)24-17;1-12(2)21-20-23-18(11-27-20)17-10-19(26-13(3)4)15-6-5-14(25-8-7-24)9-16(15)22-17;1-11(2)20-19-22-17(10-27-19)16-9-18(26-12(3)4)14-7-6-13(8-15(14)21-16)23-28(5,24)25/h7-8,11-14,24H,9-10H2,1-5H3,(H,25,27);5-9,11-12,24H,10H2,1-4H3,(H,25,27);6-10,12-13,22H,11H2,1-4H3,(H,23,25);5-6,9-13,24H,7-8H2,1-4H3,(H,21,23);6-12,23H,1-5H3,(H,20,22).

What are the key properties of 4-[7-(2-isocyanoethylamino)-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(isocyanomethylamino)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]methanesulfonamide;2-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]oxyethanol;N-propan-2-yl-4-[4-propan-2-yloxy-7-(2,2,2-trifluoroethylamino)quinolin-2-yl]-1,3-thiazol-2-amine?

4-[7-(2-isocyanoethylamino)-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(isocyanomethylamino)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]methanesulfonamide;2-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]oxyethanol;N-propan-2-yl-4-[4-propan-2-yloxy-7-(2,2,2-trifluoroethylamino)quinolin-2-yl]-1,3-thiazol-2-amine has a molecular weight of 2023.62 g/mol, XLogP of 25.56, 36 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(2-isocyanoethylamino)-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(isocyanomethylamino)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]methanesulfonamide;2-[2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-4-propan-2-yloxyquinolin-7-yl]oxyethanol;N-propan-2-yl-4-[4-propan-2-yloxy-7-(2,2,2-trifluoroethylamino)quinolin-2-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 159077266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).