4-[7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(3-isocyanopropyl)-4-[(2-methylpropan-2-yl)oxy]quinolin-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-(3,3,3-trifluoropropyl)quinolin-2-yl]-1,3-thiazol-2-amine

C86H105F3N14O6S4 — CID 160936967

About 4-[7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(3-isocyanopropyl)-4-[(2-methylpropan-2-yl)oxy]quinolin-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-(3,3,3-trifluoropropyl)quinolin-2-yl]-1,3-thiazol-2-amine

4-[7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(3-isocyanopropyl)-4-[(2-methylpropan-2-yl)oxy]quinolin-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-(3,3,3-trifluoropropyl)quinolin-2-yl]-1,3-thiazol-2-amine (PubChem CID 160936967) has the molecular formula C86H105F3N14O6S4 and a molecular weight of 1616.14 g/mol. Its IUPAC name is 4-[7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(3-isocyanopropyl)-4-[(2-methylpropan-2-yl)oxy]quinolin-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-(3,3,3-trifluoropropyl)quinolin-2-yl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-[7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(3-isocyanopropyl)-4-[(2-methylpropan-2-yl)oxy]quinolin-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-(3,3,3-trifluoropropyl)quinolin-2-yl]-1,3-thiazol-2-amine
• PubChem CID: 160936967
• Molecular Formula: C86H105F3N14O6S4
• Molecular Weight: 1616.14 g/mol
• Exact Mass: 1614.72
• IUPAC Name: 4-[7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(3-isocyanopropyl)-4-[(2-methylpropan-2-yl)oxy]quinolin-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-(3,3,3-trifluoropropyl)quinolin-2-yl]-1,3-thiazol-2-amine
• SMILES: C.CC(C)Nc1nc(-c2cc(OC(C)C)c3ccc(CCC(F)(F)F)cc3n2)cs1.CC(C)Nc1nc(-c2cc(OC(C)C)c3ccc(OCCO)cc3n2)cs1.[C-]#[N+]CCCc1ccc2c(OC(C)(C)C)cc(-c3csc(NC(C)C)n3)nc2c1.[C-]#[N+]CCc1ccc2c(OC(C)C)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C23H28N4OS.C21H24F3N3OS.C21H24N4OS.C20H25N3O3S.CH4/c1-15(2)25-22-27-20(14-29-22)19-13-21(28-23(3,4)5)17-10-9-16(8-7-11-24-6)12-18(17)26-19;1-12(2)25-20-27-18(11-29-20)17-10-19(28-13(3)4)15-6-5-14(9-16(15)26-17)7-8-21(22,23)24;1-13(2)23-21-25-19(12-27-21)18-11-20(26-14(3)4)16-7-6-15(8-9-22-5)10-17(16)24-18;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;/h9-10,12-15H,7-8,11H2,1-5H3,(H,25,27);5-6,9-13H,7-8H2,1-4H3,(H,25,27);6-7,10-14H,8-9H2,1-4H3,(H,23,25);5-6,9-13,24H,7-8H2,1-4H3,(H,21,23);1H4
• InChIKey: STZSAUANEYBAKS-UHFFFAOYSA-N
• XLogP: 23.07
• TPSA: 226.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1616.14
LogP ≤ 5	23.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

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-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(3-isocyanopropyl)-4-[(2-methylpropan-2-yl)oxy]quinolin-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-(3,3,3-trifluoropropyl)quinolin-2-yl]-1,3-thiazol-2-amine?

The IUPAC name of 4-[7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(3-isocyanopropyl)-4-[(2-methylpropan-2-yl)oxy]quinolin-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-(3,3,3-trifluoropropyl)quinolin-2-yl]-1,3-thiazol-2-amine (CID 160936967) is 4-[7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(3-isocyanopropyl)-4-[(2-methylpropan-2-yl)oxy]quinolin-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-(3,3,3-trifluoropropyl)quinolin-2-yl]-1,3-thiazol-2-amine.

What is the SMILES notation for 4-[7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(3-isocyanopropyl)-4-[(2-methylpropan-2-yl)oxy]quinolin-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-(3,3,3-trifluoropropyl)quinolin-2-yl]-1,3-thiazol-2-amine?

The canonical SMILES for 4-[7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(3-isocyanopropyl)-4-[(2-methylpropan-2-yl)oxy]quinolin-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-(3,3,3-trifluoropropyl)quinolin-2-yl]-1,3-thiazol-2-amine is C.CC(C)Nc1nc(-c2cc(OC(C)C)c3ccc(CCC(F)(F)F)cc3n2)cs1.CC(C)Nc1nc(-c2cc(OC(C)C)c3ccc(OCCO)cc3n2)cs1.[C-]#[N+]CCCc1ccc2c(OC(C)(C)C)cc(-c3csc(NC(C)C)n3)nc2c1.[C-]#[N+]CCc1ccc2c(OC(C)C)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of 4-[7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(3-isocyanopropyl)-4-[(2-methylpropan-2-yl)oxy]quinolin-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-(3,3,3-trifluoropropyl)quinolin-2-yl]-1,3-thiazol-2-amine?

The InChIKey is STZSAUANEYBAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS.C21H24F3N3OS.C21H24N4OS.C20H25N3O3S.CH4/c1-15(2)25-22-27-20(14-29-22)19-13-21(28-23(3,4)5)17-10-9-16(8-7-11-24-6)12-18(17)26-19;1-12(2)25-20-27-18(11-29-20)17-10-19(28-13(3)4)15-6-5-14(9-16(15)26-17)7-8-21(22,23)24;1-13(2)23-21-25-19(12-27-21)18-11-20(26-14(3)4)16-7-6-15(8-9-22-5)10-17(16)24-18;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;/h9-10,12-15H,7-8,11H2,1-5H3,(H,25,27);5-6,9-13H,7-8H2,1-4H3,(H,25,27);6-7,10-14H,8-9H2,1-4H3,(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-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(3-isocyanopropyl)-4-[(2-methylpropan-2-yl)oxy]quinolin-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-(3,3,3-trifluoropropyl)quinolin-2-yl]-1,3-thiazol-2-amine?

4-[7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(3-isocyanopropyl)-4-[(2-methylpropan-2-yl)oxy]quinolin-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-(3,3,3-trifluoropropyl)quinolin-2-yl]-1,3-thiazol-2-amine has a molecular weight of 1616.14 g/mol, XLogP of 23.07, 29 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;4-[7-(3-isocyanopropyl)-4-[(2-methylpropan-2-yl)oxy]quinolin-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-(3,3,3-trifluoropropyl)quinolin-2-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 160936967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).