4-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-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;7-(3-isocyanopropyl)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;2-methylpropane;4-[7-(methylsulfonylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-propan-2-yl-4-(4-propan-2-yloxy-7-propylquinolin-2-yl)-1,3-thiazol-2-amine
C106H129ClN18O7S6 — CID 158393325
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-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;7-(3-isocyanopropyl)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;2-methylpropane;4-[7-(methylsulfonylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-propan-2-yl-4-(4-propan-2-yloxy-7-propylquinolin-2-yl)-1,3-thiazol-2-amine
SMILESCC(C)C.CC(C)Nc1nc(-c2cc(OC(C)C)c3ccc(CS(C)(=O)=O)cc3n2)cs1.CCCc1ccc2c(OC(C)C)cc(-c3csc(NC(C)C)n3)nc2c1.[C-]#[N+]CCCc1ccc2c(=O)cc(-c3csc(NC(C)C)n3)[nH]c2c1.[C-]#[N+]CCc1ccc2c(OC(C)C)cc(-c3csc(NC(C)C)n3)nc2c1.[C-]#[N+]CCc1ccc2c(OC(C)C)cc(-c3csc(NC(C)C)n3)nc2c1Cl
InChIInChI=1S/C21H23ClN4OS.C21H24N4OS.C21H27N3OS.C20H25N3O3S2.C19H20N4OS.C4H10/c1-12(2)24-21-26-17(11-28-21)16-10-18(27-13(3)4)15-7-6-14(8-9-23-5)19(22)20(15)25-16;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;1-6-7-15-8-9-16-17(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(10-27-20)17-9-19(26-13(3)4)15-7-6-14(8-16(15)22-17)11-28(5,24)25;1-12(2)21-19-23-17(11-25-19)16-10-18(24)14-7-6-13(5-4-8-20-3)9-15(14)22-16;1-4(2)3/h6-7,10-13H,8-9H2,1-4H3,(H,24,26);6-7,10-14H,8-9H2,1-4H3,(H,23,25);8-14H,6-7H2,1-5H3,(H,22,24);6-10,12-13H,11H2,1-5H3,(H,21,23);6-7,9-12H,4-5,8H2,1-2H3,(H,21,23)(H,22,24);4H,1-3H3
InChIKeyGXFUQNCWMIKYOF-UHFFFAOYSA-N
MW1995.17 g/mol
LogP27.92
Rot. Bonds34
About 4-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-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;7-(3-isocyanopropyl)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;2-methylpropane;4-[7-(methylsulfonylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-propan-2-yl-4-(4-propan-2-yloxy-7-propylquinolin-2-yl)-1,3-thiazol-2-amine
4-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-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;7-(3-isocyanopropyl)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;2-methylpropane;4-[7-(methylsulfonylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-propan-2-yl-4-(4-propan-2-yloxy-7-propylquinolin-2-yl)-1,3-thiazol-2-amine (PubChem CID 158393325) has the molecular formula C106H129ClN18O7S6 and a molecular weight of 1995.17 g/mol. Its IUPAC name is 4-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-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;7-(3-isocyanopropyl)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;2-methylpropane;4-[7-(methylsulfonylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-propan-2-yl-4-(4-propan-2-yloxy-7-propylquinolin-2-yl)-1,3-thiazol-2-amine.
Molecular Properties
| Compound Name | 4-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-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;7-(3-isocyanopropyl)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;2-methylpropane;4-[7-(methylsulfonylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-propan-2-yl-4-(4-propan-2-yloxy-7-propylquinolin-2-yl)-1,3-thiazol-2-amine |
|---|---|
| PubChem CID | 158393325 |
| Molecular Formula | C106H129ClN18O7S6 |
| Molecular Weight | 1995.17 g/mol |
| Exact Mass | 1992.83 |
| IUPAC Name | 4-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-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;7-(3-isocyanopropyl)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;2-methylpropane;4-[7-(methylsulfonylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-propan-2-yl-4-(4-propan-2-yloxy-7-propylquinolin-2-yl)-1,3-thiazol-2-amine |
| SMILES | CC(C)C.CC(C)Nc1nc(-c2cc(OC(C)C)c3ccc(CS(C)(=O)=O)cc3n2)cs1.CCCc1ccc2c(OC(C)C)cc(-c3csc(NC(C)C)n3)nc2c1.[C-]#[N+]CCCc1ccc2c(=O)cc(-c3csc(NC(C)C)n3)[nH]c2c1.[C-]#[N+]CCc1ccc2c(OC(C)C)cc(-c3csc(NC(C)C)n3)nc2c1.[C-]#[N+]CCc1ccc2c(OC(C)C)cc(-c3csc(NC(C)C)n3)nc2c1Cl |
| InChI | InChI=1S/C21H23ClN4OS.C21H24N4OS.C21H27N3OS.C20H25N3O3S2.C19H20N4OS.C4H10/c1-12(2)24-21-26-17(11-28-21)16-10-18(27-13(3)4)15-7-6-14(8-9-23-5)19(22)20(15)25-16;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;1-6-7-15-8-9-16-17(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(10-27-20)17-9-19(26-13(3)4)15-7-6-14(8-16(15)22-17)11-28(5,24)25;1-12(2)21-19-23-17(11-25-19)16-10-18(24)14-7-6-13(5-4-8-20-3)9-15(14)22-16;1-4(2)3/h6-7,10-13H,8-9H2,1-4H3,(H,24,26);6-7,10-14H,8-9H2,1-4H3,(H,23,25);8-14H,6-7H2,1-5H3,(H,22,24);6-10,12-13H,11H2,1-5H3,(H,21,23);6-7,9-12H,4-5,8H2,1-2H3,(H,21,23)(H,22,24);4H,1-3H3 |
| InChIKey | GXFUQNCWMIKYOF-UHFFFAOYSA-N |
| XLogP | 27.92 |
| TPSA | 293.16 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 138 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1995.17 |
| LogP ≤ 5 | 27.92 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 26 |
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-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-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;7-(3-isocyanopropyl)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;2-methylpropane;4-[7-(methylsulfonylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-propan-2-yl-4-(4-propan-2-yloxy-7-propylquinolin-2-yl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-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;7-(3-isocyanopropyl)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;2-methylpropane;4-[7-(methylsulfonylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-propan-2-yl-4-(4-propan-2-yloxy-7-propylquinolin-2-yl)-1,3-thiazol-2-amine (CID 158393325) is 4-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-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;7-(3-isocyanopropyl)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;2-methylpropane;4-[7-(methylsulfonylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;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-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-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;7-(3-isocyanopropyl)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;2-methylpropane;4-[7-(methylsulfonylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-propan-2-yl-4-(4-propan-2-yloxy-7-propylquinolin-2-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-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;7-(3-isocyanopropyl)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;2-methylpropane;4-[7-(methylsulfonylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-propan-2-yl-4-(4-propan-2-yloxy-7-propylquinolin-2-yl)-1,3-thiazol-2-amine is CC(C)C.CC(C)Nc1nc(-c2cc(OC(C)C)c3ccc(CS(C)(=O)=O)cc3n2)cs1.CCCc1ccc2c(OC(C)C)cc(-c3csc(NC(C)C)n3)nc2c1.[C-]#[N+]CCCc1ccc2c(=O)cc(-c3csc(NC(C)C)n3)[nH]c2c1.[C-]#[N+]CCc1ccc2c(OC(C)C)cc(-c3csc(NC(C)C)n3)nc2c1.[C-]#[N+]CCc1ccc2c(OC(C)C)cc(-c3csc(NC(C)C)n3)nc2c1Cl.
What is the InChIKey of 4-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-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;7-(3-isocyanopropyl)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;2-methylpropane;4-[7-(methylsulfonylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-propan-2-yl-4-(4-propan-2-yloxy-7-propylquinolin-2-yl)-1,3-thiazol-2-amine?
The InChIKey is GXFUQNCWMIKYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS.C21H24N4OS.C21H27N3OS.C20H25N3O3S2.C19H20N4OS.C4H10/c1-12(2)24-21-26-17(11-28-21)16-10-18(27-13(3)4)15-7-6-14(8-9-23-5)19(22)20(15)25-16;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;1-6-7-15-8-9-16-17(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(10-27-20)17-9-19(26-13(3)4)15-7-6-14(8-16(15)22-17)11-28(5,24)25;1-12(2)21-19-23-17(11-25-19)16-10-18(24)14-7-6-13(5-4-8-20-3)9-15(14)22-16;1-4(2)3/h6-7,10-13H,8-9H2,1-4H3,(H,24,26);6-7,10-14H,8-9H2,1-4H3,(H,23,25);8-14H,6-7H2,1-5H3,(H,22,24);6-10,12-13H,11H2,1-5H3,(H,21,23);6-7,9-12H,4-5,8H2,1-2H3,(H,21,23)(H,22,24);4H,1-3H3.
What are the key properties of 4-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-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;7-(3-isocyanopropyl)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;2-methylpropane;4-[7-(methylsulfonylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-propan-2-yl-4-(4-propan-2-yloxy-7-propylquinolin-2-yl)-1,3-thiazol-2-amine?
4-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-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;7-(3-isocyanopropyl)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;2-methylpropane;4-[7-(methylsulfonylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-propan-2-yl-4-(4-propan-2-yloxy-7-propylquinolin-2-yl)-1,3-thiazol-2-amine has a molecular weight of 1995.17 g/mol, XLogP of 27.92, 34 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-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;7-(3-isocyanopropyl)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;2-methylpropane;4-[7-(methylsulfonylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;N-propan-2-yl-4-(4-propan-2-yloxy-7-propylquinolin-2-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 158393325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158393325 — identifiers, structure, computed properties (public domain)
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