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-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile

C106H101F3N22O12S — CID 159918889

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-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-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile (PubChem CID 159918889) has the molecular formula C106H101F3N22O12S and a molecular weight of 1964.18 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-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-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile
• PubChem CID: 159918889
• Molecular Formula: C106H101F3N22O12S
• Molecular Weight: 1964.18 g/mol
• Exact Mass: 1962.76
• 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-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile
• SMILES: 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.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;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);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: NYDMBWCKEYNWFM-UHFFFAOYSA-N
• XLogP: 21.28
• TPSA: 402.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 27
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1964.18
LogP ≤ 5	21.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'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-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-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile (CID 159918889) 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-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-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-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile is 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-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile?

The InChIKey is NYDMBWCKEYNWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2.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;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);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-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-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile has a molecular weight of 1964.18 g/mol, XLogP of 21.28, 27 rotatable bonds, 6 hydrogen bond donors, and 33 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-morpholin-4-yl-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile is sourced from PubChem (CID 159918889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).