1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile

C131H131F3N26O18S2 — CID 159753665

About 1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile

1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile (PubChem CID 159753665) has the molecular formula C131H131F3N26O18S2 and a molecular weight of 2478.78 g/mol. Its IUPAC name is 1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile
• PubChem CID: 159753665
• Molecular Formula: C131H131F3N26O18S2
• Molecular Weight: 2478.78 g/mol
• Exact Mass: 2476.95
• IUPAC Name: 1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile
• SMILES: C=S(C)(=O)Nc1cc(Nc2ncc(-c3ccc(C#N)cc3)o2)cc(OCCOCCOCCOC)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4cnccc4c3F)o2)c1.COc1cc(Nc2ncc(-c3cnc4cccnn34)o2)cc(OC)c1OC.N#Cc1ccc(-c2cnc(Nc3cc(F)cc(N4CCCCC4)c3)o2)cc1.N#Cc1ccc(-c2cnc(Nc3cc(F)cc(OCCN4CCOCC4)c3)o2)cc1.N#Cc1ccc(-c2cnc(Nc3cc(N4CCCCC4)cc(N4CCOCC4)c3)o2)cc1
• InChI: InChI=1S/C25H27N5O2.C25H30N4O6S.C22H21FN4O3.C21H19FN4O.C20H17FN4O2S.C18H17N5O4/c26-17-19-4-6-20(7-5-19)24-18-27-25(32-24)28-21-14-22(29-8-2-1-3-9-29)16-23(15-21)30-10-12-31-13-11-30;1-31-8-9-32-10-11-33-12-13-34-23-15-21(14-22(16-23)29-36(2,3)30)28-25-27-18-24(35-25)20-6-4-19(17-26)5-7-20;23-18-11-19(13-20(12-18)29-10-7-27-5-8-28-9-6-27)26-22-25-15-21(30-22)17-3-1-16(14-24)2-4-17;22-17-10-18(12-19(11-17)26-8-2-1-3-9-26)25-21-24-14-20(27-21)16-6-4-15(13-23)5-7-16;1-28(2,26)25-15-5-3-4-14(10-15)24-20-23-12-18(27-20)17-7-6-13-11-22-9-8-16(13)19(17)21;1-24-13-7-11(8-14(25-2)17(13)26-3)22-18-20-10-15(27-18)12-9-19-16-5-4-6-21-23(12)16/h4-7,14-16,18H,1-3,8-13H2,(H,27,28);4-7,14-16,18H,2,8-13H2,1,3H3,(H,27,28)(H,29,30);1-4,11-13,15H,5-10H2,(H,25,26);4-7,10-12,14H,1-3,8-9H2,(H,24,25);3-12H,1H2,2H3,(H,23,24)(H,25,26);4-10H,1-3H3,(H,20,22)
• InChIKey: NDZABFXRFDYOTC-UHFFFAOYSA-N
• XLogP: 24.96
• TPSA: 530.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 42
• Rotatable Bonds: 42
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2478.78
LogP ≤ 5	24.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile?

The IUPAC name of 1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile (CID 159753665) is 1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile.

What is the SMILES notation for 1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile?

The canonical SMILES for 1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile is C=S(C)(=O)Nc1cc(Nc2ncc(-c3ccc(C#N)cc3)o2)cc(OCCOCCOCCOC)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4cnccc4c3F)o2)c1.COc1cc(Nc2ncc(-c3cnc4cccnn34)o2)cc(OC)c1OC.N#Cc1ccc(-c2cnc(Nc3cc(F)cc(N4CCCCC4)c3)o2)cc1.N#Cc1ccc(-c2cnc(Nc3cc(F)cc(OCCN4CCOCC4)c3)o2)cc1.N#Cc1ccc(-c2cnc(Nc3cc(N4CCCCC4)cc(N4CCOCC4)c3)o2)cc1.

What is the InChIKey of 1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile?

The InChIKey is NDZABFXRFDYOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2.C25H30N4O6S.C22H21FN4O3.C21H19FN4O.C20H17FN4O2S.C18H17N5O4/c26-17-19-4-6-20(7-5-19)24-18-27-25(32-24)28-21-14-22(29-8-2-1-3-9-29)16-23(15-21)30-10-12-31-13-11-30;1-31-8-9-32-10-11-33-12-13-34-23-15-21(14-22(16-23)29-36(2,3)30)28-25-27-18-24(35-25)20-6-4-19(17-26)5-7-20;23-18-11-19(13-20(12-18)29-10-7-27-5-8-28-9-6-27)26-22-25-15-21(30-22)17-3-1-16(14-24)2-4-17;22-17-10-18(12-19(11-17)26-8-2-1-3-9-26)25-21-24-14-20(27-21)16-6-4-15(13-23)5-7-16;1-28(2,26)25-15-5-3-4-14(10-15)24-20-23-12-18(27-20)17-7-6-13-11-22-9-8-16(13)19(17)21;1-24-13-7-11(8-14(25-2)17(13)26-3)22-18-20-10-15(27-18)12-9-19-16-5-4-6-21-23(12)16/h4-7,14-16,18H,1-3,8-13H2,(H,27,28);4-7,14-16,18H,2,8-13H2,1,3H3,(H,27,28)(H,29,30);1-4,11-13,15H,5-10H2,(H,25,26);4-7,10-12,14H,1-3,8-9H2,(H,24,25);3-12H,1H2,2H3,(H,23,24)(H,25,26);4-10H,1-3H3,(H,20,22).

What are the key properties of 1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile?

1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile has a molecular weight of 2478.78 g/mol, XLogP of 24.96, 42 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-fluoro-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;5-imidazo[1,2-b]pyridazin-3-yl-N-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-amine;4-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-oxazol-5-yl]benzonitrile;4-[2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile is sourced from PubChem (CID 159753665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).