4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;2-[(1S)-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;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

C99H110F4N20O12S2 — CID 159319333

About 4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;2-[(1S)-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;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

4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;2-[(1S)-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;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 159319333) has the molecular formula C99H110F4N20O12S2 and a molecular weight of 1912.22 g/mol. Its IUPAC name is 4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;2-[(1S)-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;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: 4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;2-[(1S)-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;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: 159319333
• Molecular Formula: C99H110F4N20O12S2
• Molecular Weight: 1912.22 g/mol
• Exact Mass: 1910.80
• IUPAC Name: 4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;2-[(1S)-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;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.Cc1ccc(NC(=O)c2csc([C@@H](NC(=O)c3cnc(N4CCN(CCO)CC4)nc3C)C(C)C)n2)cc1C(F)(F)F.N#Cc1ccc(-c2cnc(Nc3cc(F)cc(N4CCCCC4)c3)o2)cc1.N#Cc1ccc(-c2cnc(Nc3cc(N4CCCCC4)cc(N4CCOCC4)c3)o2)cc1
• InChI: InChI=1S/C28H34F3N7O3S.C25H27N5O2.C25H30N4O6S.C21H19FN4O/c1-16(2)23(26-35-22(15-42-26)25(41)34-19-6-5-17(3)21(13-19)28(29,30)31)36-24(40)20-14-32-27(33-18(20)4)38-9-7-37(8-10-38)11-12-39;26-17-19-4-6-20(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;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/h5-6,13-16,23,39H,7-12H2,1-4H3,(H,34,41)(H,36,40);4-7,14-16,18H,1-3,8-13H2,(H,27,28);4-7,14-16,18H,2,8-13H2,1,3H3,(H,27,28)(H,29,30);4-7,10-12,14H,1-3,8-9H2,(H,24,25)/t23-;;;/m0.../s1
• InChIKey: LDNZJQRYAHIGCL-AQUVTFJZSA-N
• XLogP: 17.62
• TPSA: 394.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 33
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1912.22
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

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 4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;2-[(1S)-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;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 4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;2-[(1S)-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;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 159319333) is 4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;2-[(1S)-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;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 4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;2-[(1S)-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;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 4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;2-[(1S)-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;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.Cc1ccc(NC(=O)c2csc([C@@H](NC(=O)c3cnc(N4CCN(CCO)CC4)nc3C)C(C)C)n2)cc1C(F)(F)F.N#Cc1ccc(-c2cnc(Nc3cc(F)cc(N4CCCCC4)c3)o2)cc1.N#Cc1ccc(-c2cnc(Nc3cc(N4CCCCC4)cc(N4CCOCC4)c3)o2)cc1.

What is the InChIKey of 4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;2-[(1S)-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;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 LDNZJQRYAHIGCL-AQUVTFJZSA-N. The full InChI is InChI=1S/C28H34F3N7O3S.C25H27N5O2.C25H30N4O6S.C21H19FN4O/c1-16(2)23(26-35-22(15-42-26)25(41)34-19-6-5-17(3)21(13-19)28(29,30)31)36-24(40)20-14-32-27(33-18(20)4)38-9-7-37(8-10-38)11-12-39;26-17-19-4-6-20(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;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/h5-6,13-16,23,39H,7-12H2,1-4H3,(H,34,41)(H,36,40);4-7,14-16,18H,1-3,8-13H2,(H,27,28);4-7,14-16,18H,2,8-13H2,1,3H3,(H,27,28)(H,29,30);4-7,10-12,14H,1-3,8-9H2,(H,24,25)/t23-;;;/m0.../s1.

What are the key properties of 4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;2-[(1S)-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;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?

4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;2-[(1S)-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;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 1912.22 g/mol, XLogP of 17.62, 33 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-fluoro-5-piperidin-1-ylanilino)-1,3-oxazol-5-yl]benzonitrile;2-[(1S)-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrimidine-5-carbonyl]amino]-2-methylpropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;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 159319333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).