4-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;5-chloro-4-[7-methyl-4-[(2-methylpropan-2-yl)oxy]quinolin-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;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
C105H127Cl2N17O7S6 — CID 157211649
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;5-chloro-4-[7-methyl-4-[(2-methylpropan-2-yl)oxy]quinolin-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;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)Nc1nc(-c2cc(OC(C)C)c3ccc(CS(C)(=O)=O)cc3n2)cs1.CCCc1ccc2c(OC(C)C)cc(-c3csc(NC(C)C)n3)nc2c1.Cc1ccc2c(OC(C)(C)C)cc(-c3nc(NC(C)C)sc3Cl)nc2c1.[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)nc2c1Cl
InChIInChI=1S/C23H28N4OS.C21H23ClN4OS.C21H27N3OS.C20H24ClN3OS.C20H25N3O3S2/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)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;1-6-7-15-8-9-16-17(10-15)23-18(11-20(16)25-14(4)5)19-12-26-21(24-19)22-13(2)3;1-11(2)22-19-24-17(18(21)26-19)15-10-16(25-20(4,5)6)13-8-7-12(3)9-14(13)23-15;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/h9-10,12-15H,7-8,11H2,1-5H3,(H,25,27);6-7,10-13H,8-9H2,1-4H3,(H,24,26);8-14H,6-7H2,1-5H3,(H,22,24);7-11H,1-6H3,(H,22,24);6-10,12-13H,11H2,1-5H3,(H,21,23)
InChIKeyARYMBJZDRHLMKY-UHFFFAOYSA-N
MW2002.59 g/mol
LogP29.04
Rot. Bonds32
About 4-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;5-chloro-4-[7-methyl-4-[(2-methylpropan-2-yl)oxy]quinolin-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;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;5-chloro-4-[7-methyl-4-[(2-methylpropan-2-yl)oxy]quinolin-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;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 157211649) has the molecular formula C105H127Cl2N17O7S6 and a molecular weight of 2002.59 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;5-chloro-4-[7-methyl-4-[(2-methylpropan-2-yl)oxy]quinolin-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;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;5-chloro-4-[7-methyl-4-[(2-methylpropan-2-yl)oxy]quinolin-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;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 | 157211649 |
| Molecular Formula | C105H127Cl2N17O7S6 |
| Molecular Weight | 2002.59 g/mol |
| Exact Mass | 1999.78 |
| IUPAC Name | 4-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;5-chloro-4-[7-methyl-4-[(2-methylpropan-2-yl)oxy]quinolin-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;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)Nc1nc(-c2cc(OC(C)C)c3ccc(CS(C)(=O)=O)cc3n2)cs1.CCCc1ccc2c(OC(C)C)cc(-c3csc(NC(C)C)n3)nc2c1.Cc1ccc2c(OC(C)(C)C)cc(-c3nc(NC(C)C)sc3Cl)nc2c1.[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)nc2c1Cl |
| InChI | InChI=1S/C23H28N4OS.C21H23ClN4OS.C21H27N3OS.C20H24ClN3OS.C20H25N3O3S2/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)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;1-6-7-15-8-9-16-17(10-15)23-18(11-20(16)25-14(4)5)19-12-26-21(24-19)22-13(2)3;1-11(2)22-19-24-17(18(21)26-19)15-10-16(25-20(4,5)6)13-8-7-12(3)9-14(13)23-15;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/h9-10,12-15H,7-8,11H2,1-5H3,(H,25,27);6-7,10-13H,8-9H2,1-4H3,(H,24,26);8-14H,6-7H2,1-5H3,(H,22,24);7-11H,1-6H3,(H,22,24);6-10,12-13H,11H2,1-5H3,(H,21,23) |
| InChIKey | ARYMBJZDRHLMKY-UHFFFAOYSA-N |
| XLogP | 29.04 |
| TPSA | 278.06 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 137 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2002.59 |
| LogP ≤ 5 | 29.04 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 27 |
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;5-chloro-4-[7-methyl-4-[(2-methylpropan-2-yl)oxy]quinolin-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;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;5-chloro-4-[7-methyl-4-[(2-methylpropan-2-yl)oxy]quinolin-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;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 157211649) is 4-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;5-chloro-4-[7-methyl-4-[(2-methylpropan-2-yl)oxy]quinolin-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;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;5-chloro-4-[7-methyl-4-[(2-methylpropan-2-yl)oxy]quinolin-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;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;5-chloro-4-[7-methyl-4-[(2-methylpropan-2-yl)oxy]quinolin-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;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)Nc1nc(-c2cc(OC(C)C)c3ccc(CS(C)(=O)=O)cc3n2)cs1.CCCc1ccc2c(OC(C)C)cc(-c3csc(NC(C)C)n3)nc2c1.Cc1ccc2c(OC(C)(C)C)cc(-c3nc(NC(C)C)sc3Cl)nc2c1.[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)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;5-chloro-4-[7-methyl-4-[(2-methylpropan-2-yl)oxy]quinolin-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;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 ARYMBJZDRHLMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS.C21H23ClN4OS.C21H27N3OS.C20H24ClN3OS.C20H25N3O3S2/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)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;1-6-7-15-8-9-16-17(10-15)23-18(11-20(16)25-14(4)5)19-12-26-21(24-19)22-13(2)3;1-11(2)22-19-24-17(18(21)26-19)15-10-16(25-20(4,5)6)13-8-7-12(3)9-14(13)23-15;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/h9-10,12-15H,7-8,11H2,1-5H3,(H,25,27);6-7,10-13H,8-9H2,1-4H3,(H,24,26);8-14H,6-7H2,1-5H3,(H,22,24);7-11H,1-6H3,(H,22,24);6-10,12-13H,11H2,1-5H3,(H,21,23).
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;5-chloro-4-[7-methyl-4-[(2-methylpropan-2-yl)oxy]quinolin-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;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;5-chloro-4-[7-methyl-4-[(2-methylpropan-2-yl)oxy]quinolin-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;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 2002.59 g/mol, XLogP of 29.04, 32 rotatable bonds, 5 hydrogen bond donors, and 27 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;5-chloro-4-[7-methyl-4-[(2-methylpropan-2-yl)oxy]quinolin-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;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 157211649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157211649 — identifiers, structure, computed properties (public domain)
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