tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate;N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[5-(6-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;1-N-(5-isoquinolin-6-yl-1,3-oxazol-2-yl)-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-thiazol-5-yl]benzonitrile

C97H87F3N20O14S6 — CID 161128442

About tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate;N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[5-(6-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;1-N-(5-isoquinolin-6-yl-1,3-oxazol-2-yl)-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-thiazol-5-yl]benzonitrile

tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate;N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[5-(6-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;1-N-(5-isoquinolin-6-yl-1,3-oxazol-2-yl)-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-thiazol-5-yl]benzonitrile (PubChem CID 161128442) has the molecular formula C97H87F3N20O14S6 and a molecular weight of 2006.28 g/mol. Its IUPAC name is tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate;N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[5-(6-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;1-N-(5-isoquinolin-6-yl-1,3-oxazol-2-yl)-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-thiazol-5-yl]benzonitrile.

Molecular Properties

• Compound Name: tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate;N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[5-(6-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;1-N-(5-isoquinolin-6-yl-1,3-oxazol-2-yl)-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-thiazol-5-yl]benzonitrile
• PubChem CID: 161128442
• Molecular Formula: C97H87F3N20O14S6
• Molecular Weight: 2006.28 g/mol
• Exact Mass: 2004.50
• IUPAC Name: tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate;N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[5-(6-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;1-N-(5-isoquinolin-6-yl-1,3-oxazol-2-yl)-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-thiazol-5-yl]benzonitrile
• SMILES: C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc(C#N)cc3)s2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4cnccc4c3)o2)c1.CC(C)(C)OC(=O)n1c(-c2cnc(Nc3cccc(NS(C)(=O)=O)c3)o2)cc2cc(F)ccc21.CS(=O)(=O)Nc1cccc(Nc2ncc(-c3cc4cc(F)ccc4[nH]3)o2)c1.CS(=O)(=O)Nc1cccc(Nc2ncc(-c3cc4ccc(F)cc4[nH]3)o2)c1
• InChI: InChI=1S/C23H23FN4O5S.C20H18N4O2S.2C18H15FN4O3S.C18H16N4OS2/c1-23(2,3)33-22(29)28-18-9-8-15(24)10-14(18)11-19(28)20-13-25-21(32-20)26-16-6-5-7-17(12-16)27-34(4,30)31;1-27(2,25)24-18-5-3-4-17(11-18)23-20-22-13-19(26-20)15-6-7-16-12-21-9-8-14(16)10-15;1-27(24,25)23-14-4-2-3-13(9-14)21-18-20-10-17(26-18)16-8-11-7-12(19)5-6-15(11)22-16;1-27(24,25)23-14-4-2-3-13(9-14)21-18-20-10-17(26-18)16-7-11-5-6-12(19)8-15(11)22-16;1-25(2,23)22-16-5-3-4-15(10-16)21-18-20-12-17(24-18)14-8-6-13(11-19)7-9-14/h5-13,27H,1-4H3,(H,25,26);3-13H,1H2,2H3,(H,22,23)(H,24,25);2*2-10,22-23H,1H3,(H,20,21);3-10,12H,1H2,2H3,(H,20,21)(H,22,23)
• InChIKey: ULVZUHBLCCQGDS-UHFFFAOYSA-N
• XLogP: 21.89
• TPSA: 473.36 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2006.28
LogP ≤ 5	21.89
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate;N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[5-(6-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;1-N-(5-isoquinolin-6-yl-1,3-oxazol-2-yl)-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-thiazol-5-yl]benzonitrile?

The IUPAC name of tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate;N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[5-(6-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;1-N-(5-isoquinolin-6-yl-1,3-oxazol-2-yl)-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-thiazol-5-yl]benzonitrile (CID 161128442) is tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate;N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[5-(6-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;1-N-(5-isoquinolin-6-yl-1,3-oxazol-2-yl)-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-thiazol-5-yl]benzonitrile.

What is the SMILES notation for tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate;N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[5-(6-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;1-N-(5-isoquinolin-6-yl-1,3-oxazol-2-yl)-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-thiazol-5-yl]benzonitrile?

The canonical SMILES for tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate;N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[5-(6-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;1-N-(5-isoquinolin-6-yl-1,3-oxazol-2-yl)-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-thiazol-5-yl]benzonitrile is C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc(C#N)cc3)s2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4cnccc4c3)o2)c1.CC(C)(C)OC(=O)n1c(-c2cnc(Nc3cccc(NS(C)(=O)=O)c3)o2)cc2cc(F)ccc21.CS(=O)(=O)Nc1cccc(Nc2ncc(-c3cc4cc(F)ccc4[nH]3)o2)c1.CS(=O)(=O)Nc1cccc(Nc2ncc(-c3cc4ccc(F)cc4[nH]3)o2)c1.

What is the InChIKey of tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate;N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[5-(6-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;1-N-(5-isoquinolin-6-yl-1,3-oxazol-2-yl)-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-thiazol-5-yl]benzonitrile?

The InChIKey is ULVZUHBLCCQGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O5S.C20H18N4O2S.2C18H15FN4O3S.C18H16N4OS2/c1-23(2,3)33-22(29)28-18-9-8-15(24)10-14(18)11-19(28)20-13-25-21(32-20)26-16-6-5-7-17(12-16)27-34(4,30)31;1-27(2,25)24-18-5-3-4-17(11-18)23-20-22-13-19(26-20)15-6-7-16-12-21-9-8-14(16)10-15;1-27(24,25)23-14-4-2-3-13(9-14)21-18-20-10-17(26-18)16-8-11-7-12(19)5-6-15(11)22-16;1-27(24,25)23-14-4-2-3-13(9-14)21-18-20-10-17(26-18)16-7-11-5-6-12(19)8-15(11)22-16;1-25(2,23)22-16-5-3-4-15(10-16)21-18-20-12-17(24-18)14-8-6-13(11-19)7-9-14/h5-13,27H,1-4H3,(H,25,26);3-13H,1H2,2H3,(H,22,23)(H,24,25);2*2-10,22-23H,1H3,(H,20,21);3-10,12H,1H2,2H3,(H,20,21)(H,22,23).

What are the key properties of tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate;N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[5-(6-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;1-N-(5-isoquinolin-6-yl-1,3-oxazol-2-yl)-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-thiazol-5-yl]benzonitrile?

tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate;N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[5-(6-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;1-N-(5-isoquinolin-6-yl-1,3-oxazol-2-yl)-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-thiazol-5-yl]benzonitrile has a molecular weight of 2006.28 g/mol, XLogP of 21.89, 25 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate;N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;N-[3-[[5-(6-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide;1-N-(5-isoquinolin-6-yl-1,3-oxazol-2-yl)-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;4-[2-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]anilino]-1,3-thiazol-5-yl]benzonitrile is sourced from PubChem (CID 161128442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).