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;methane;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

C83H102F3N17O6S4 — CID 161359046

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;methane;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;methane;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 161359046) has the molecular formula C83H102F3N17O6S4 and a molecular weight of 1619.10 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;methane;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;methane;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: 161359046
• Molecular Formula: C83H102F3N17O6S4
• Molecular Weight: 1619.10 g/mol
• Exact Mass: 1617.70
• 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;methane;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: C.CC(C)Nc1nc(-c2cc(OC(C)C)c3ccc(NCC(F)(F)F)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.CH4/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;/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);1H4
• InChIKey: VOXTVJFCFQMLKK-UHFFFAOYSA-N
• XLogP: 21.85
• TPSA: 262.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 29
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1619.10
LogP ≤ 5	21.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

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;methane;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;methane;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 161359046) 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;methane;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;methane;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;methane;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 C.CC(C)Nc1nc(-c2cc(OC(C)C)c3ccc(NCC(F)(F)F)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;methane;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 VOXTVJFCFQMLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS.C20H23F3N4OS.C20H23N5OS.C20H25N3O3S.CH4/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;/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);1H4.

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;methane;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;methane;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 1619.10 g/mol, XLogP of 21.85, 29 rotatable bonds, 8 hydrogen bond donors, and 25 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;methane;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 161359046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).