4-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;2-[5-chloro-2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-methyl-1H-quinolin-4-one;bis(2-methylpropane);4-[7-(methylsulfanylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;molecular oxygen;7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one

C86H110Cl2N14O8S5 — CID 158692499

About 4-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;2-[5-chloro-2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-methyl-1H-quinolin-4-one;bis(2-methylpropane);4-[7-(methylsulfanylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;molecular oxygen;7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one

4-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;2-[5-chloro-2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-methyl-1H-quinolin-4-one;bis(2-methylpropane);4-[7-(methylsulfanylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;molecular oxygen;7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one (PubChem CID 158692499) has the molecular formula C86H110Cl2N14O8S5 and a molecular weight of 1699.16 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;2-[5-chloro-2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-methyl-1H-quinolin-4-one;bis(2-methylpropane);4-[7-(methylsulfanylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;molecular oxygen;7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one.

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;2-[5-chloro-2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-methyl-1H-quinolin-4-one;bis(2-methylpropane);4-[7-(methylsulfanylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;molecular oxygen;7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one
• PubChem CID: 158692499
• Molecular Formula: C86H110Cl2N14O8S5
• Molecular Weight: 1699.16 g/mol
• Exact Mass: 1696.66
• IUPAC Name: 4-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;2-[5-chloro-2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-methyl-1H-quinolin-4-one;bis(2-methylpropane);4-[7-(methylsulfanylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;molecular oxygen;7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one
• SMILES: CC(C)C.CC(C)C.CC(C)Nc1nc(-c2cc(=O)c3ccc(OCCN4CCOCC4)cc3[nH]2)cs1.CSCc1ccc2c(OC(C)C)cc(-c3csc(NC(C)C)n3)nc2c1.Cc1ccc2c(=O)cc(-c3nc(NC(C)C)sc3Cl)[nH]c2c1.O=O.[C-]#[N+]CCc1ccc2c(OC(C)C)cc(-c3csc(NC(C)C)n3)nc2c1Cl
• InChI: InChI=1S/C21H23ClN4OS.C21H26N4O3S.C20H25N3OS2.C16H16ClN3OS.2C4H10.O2/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;1-14(2)22-21-24-19(13-29-21)18-12-20(26)16-4-3-15(11-17(16)23-18)28-10-7-25-5-8-27-9-6-25;1-12(2)21-20-23-18(11-26-20)17-9-19(24-13(3)4)15-7-6-14(10-25-5)8-16(15)22-17;1-8(2)18-16-20-14(15(17)22-16)12-7-13(21)10-5-4-9(3)6-11(10)19-12;2*1-4(2)3;1-2/h6-7,10-13H,8-9H2,1-4H3,(H,24,26);3-4,11-14H,5-10H2,1-2H3,(H,22,24)(H,23,26);6-9,11-13H,10H2,1-5H3,(H,21,23);4-8H,1-3H3,(H,18,20)(H,19,21);2*4H,1-3H3
• InChIKey: IGNJAOLDHZYYLG-UHFFFAOYSA-N
• XLogP: 22.92
• TPSA: 269.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1699.16
LogP ≤ 5	22.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'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;2-[5-chloro-2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-methyl-1H-quinolin-4-one;bis(2-methylpropane);4-[7-(methylsulfanylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;molecular oxygen;7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?

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;2-[5-chloro-2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-methyl-1H-quinolin-4-one;bis(2-methylpropane);4-[7-(methylsulfanylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;molecular oxygen;7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one (CID 158692499) is 4-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;2-[5-chloro-2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-methyl-1H-quinolin-4-one;bis(2-methylpropane);4-[7-(methylsulfanylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;molecular oxygen;7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one.

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;2-[5-chloro-2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-methyl-1H-quinolin-4-one;bis(2-methylpropane);4-[7-(methylsulfanylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;molecular oxygen;7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?

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;2-[5-chloro-2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-methyl-1H-quinolin-4-one;bis(2-methylpropane);4-[7-(methylsulfanylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;molecular oxygen;7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one is CC(C)C.CC(C)C.CC(C)Nc1nc(-c2cc(=O)c3ccc(OCCN4CCOCC4)cc3[nH]2)cs1.CSCc1ccc2c(OC(C)C)cc(-c3csc(NC(C)C)n3)nc2c1.Cc1ccc2c(=O)cc(-c3nc(NC(C)C)sc3Cl)[nH]c2c1.O=O.[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;2-[5-chloro-2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-methyl-1H-quinolin-4-one;bis(2-methylpropane);4-[7-(methylsulfanylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;molecular oxygen;7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?

The InChIKey is IGNJAOLDHZYYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS.C21H26N4O3S.C20H25N3OS2.C16H16ClN3OS.2C4H10.O2/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;1-14(2)22-21-24-19(13-29-21)18-12-20(26)16-4-3-15(11-17(16)23-18)28-10-7-25-5-8-27-9-6-25;1-12(2)21-20-23-18(11-26-20)17-9-19(24-13(3)4)15-7-6-14(10-25-5)8-16(15)22-17;1-8(2)18-16-20-14(15(17)22-16)12-7-13(21)10-5-4-9(3)6-11(10)19-12;2*1-4(2)3;1-2/h6-7,10-13H,8-9H2,1-4H3,(H,24,26);3-4,11-14H,5-10H2,1-2H3,(H,22,24)(H,23,26);6-9,11-13H,10H2,1-5H3,(H,21,23);4-8H,1-3H3,(H,18,20)(H,19,21);2*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;2-[5-chloro-2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-methyl-1H-quinolin-4-one;bis(2-methylpropane);4-[7-(methylsulfanylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;molecular oxygen;7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?

4-[8-chloro-7-(2-isocyanoethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;2-[5-chloro-2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-methyl-1H-quinolin-4-one;bis(2-methylpropane);4-[7-(methylsulfanylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;molecular oxygen;7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one has a molecular weight of 1699.16 g/mol, XLogP of 22.92, 24 rotatable bonds, 6 hydrogen bond donors, and 24 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;2-[5-chloro-2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-methyl-1H-quinolin-4-one;bis(2-methylpropane);4-[7-(methylsulfanylmethyl)-4-propan-2-yloxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine;molecular oxygen;7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one is sourced from PubChem (CID 158692499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).