4-[7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;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-propylquinolin-2-yl)-1,3-thiazol-2-amine

C62H76N10O5S3 — CID 159086908

About 4-[7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;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-propylquinolin-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;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-propylquinolin-2-yl)-1,3-thiazol-2-amine (PubChem CID 159086908) has the molecular formula C62H76N10O5S3 and a molecular weight of 1137.56 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;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-propylquinolin-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;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-propylquinolin-2-yl)-1,3-thiazol-2-amine
• PubChem CID: 159086908
• Molecular Formula: C62H76N10O5S3
• Molecular Weight: 1137.56 g/mol
• Exact Mass: 1136.52
• IUPAC Name: 4-[7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;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-propylquinolin-2-yl)-1,3-thiazol-2-amine
• SMILES: CC(C)Nc1nc(-c2cc(OC(C)C)c3ccc(OCCO)cc3n2)cs1.CCCc1ccc2c(OC(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/C21H24N4OS.C21H27N3OS.C20H25N3O3S/c1-13(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;1-6-7-15-8-9-16-17(10-15)23-18(11-20(16)25-14(4)5)19-12-26-21(24-19)22-13(2)3;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/h6-7,10-14H,8-9H2,1-4H3,(H,23,25);8-14H,6-7H2,1-5H3,(H,22,24);5-6,9-13,24H,7-8H2,1-4H3,(H,21,23)
• InChIKey: KBNYPNZPKYYRPC-UHFFFAOYSA-N
• XLogP: 15.68
• TPSA: 174.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.56
LogP ≤ 5	15.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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;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-propylquinolin-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;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-propylquinolin-2-yl)-1,3-thiazol-2-amine (CID 159086908) is 4-[7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;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-propylquinolin-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;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-propylquinolin-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;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-propylquinolin-2-yl)-1,3-thiazol-2-amine is CC(C)Nc1nc(-c2cc(OC(C)C)c3ccc(OCCO)cc3n2)cs1.CCCc1ccc2c(OC(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;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-propylquinolin-2-yl)-1,3-thiazol-2-amine?

The InChIKey is KBNYPNZPKYYRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS.C21H27N3OS.C20H25N3O3S/c1-13(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;1-6-7-15-8-9-16-17(10-15)23-18(11-20(16)25-14(4)5)19-12-26-21(24-19)22-13(2)3;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/h6-7,10-14H,8-9H2,1-4H3,(H,23,25);8-14H,6-7H2,1-5H3,(H,22,24);5-6,9-13,24H,7-8H2,1-4H3,(H,21,23).

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;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-propylquinolin-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;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-propylquinolin-2-yl)-1,3-thiazol-2-amine has a molecular weight of 1137.56 g/mol, XLogP of 15.68, 22 rotatable bonds, 4 hydrogen bond donors, and 17 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;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-propylquinolin-2-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 159086908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).