1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-chloro-2-(2-chloroanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[2-(3-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(2-methylanilino)-1,3-benzothiazol-6-yl]butan-2-one;3-methyl-1-[2-(2-methylanilino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]butan-2-one

C148H148Cl3F3N18O15S2 — CID 160841077

About 1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-chloro-2-(2-chloroanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[2-(3-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(2-methylanilino)-1,3-benzothiazol-6-yl]butan-2-one;3-methyl-1-[2-(2-methylanilino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]butan-2-one

1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-chloro-2-(2-chloroanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[2-(3-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(2-methylanilino)-1,3-benzothiazol-6-yl]butan-2-one;3-methyl-1-[2-(2-methylanilino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]butan-2-one (PubChem CID 160841077) has the molecular formula C148H148Cl3F3N18O15S2 and a molecular weight of 2646.41 g/mol. Its IUPAC name is 1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-chloro-2-(2-chloroanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[2-(3-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(2-methylanilino)-1,3-benzothiazol-6-yl]butan-2-one;3-methyl-1-[2-(2-methylanilino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]butan-2-one.

Molecular Properties

• Compound Name: 1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-chloro-2-(2-chloroanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[2-(3-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(2-methylanilino)-1,3-benzothiazol-6-yl]butan-2-one;3-methyl-1-[2-(2-methylanilino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]butan-2-one
• PubChem CID: 160841077
• Molecular Formula: C148H148Cl3F3N18O15S2
• Molecular Weight: 2646.41 g/mol
• Exact Mass: 2642.98
• IUPAC Name: 1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-chloro-2-(2-chloroanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[2-(3-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(2-methylanilino)-1,3-benzothiazol-6-yl]butan-2-one;3-methyl-1-[2-(2-methylanilino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]butan-2-one
• SMILES: CC(C)C(=O)Cc1ccc(Nc2nc3cc(F)ccc3o2)c(Cl)c1.CC(C)C(=O)Cc1ccc2nc(Nc3ccccc3Cl)oc2c1Cl.CC(C)C(=O)Cc1ccc2nc(Nc3ccccc3N)oc2c1.COc1ccccc1Nc1nc2ccc(CC(=O)C(C)C)cc2o1.Cc1c(F)cccc1Nc1nc2ccc(CC(=O)C(C)C)cc2o1.Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)C(C)C)cc2o1.Cc1ccccc1Nc1nc2ccc(CC(=O)C(C)C)cc2s1.Cc1ccccc1Nc1nc2ncc(CC(=O)C(C)C)cc2s1
• InChI: InChI=1S/2C19H19FN2O2.C19H20N2O3.C19H20N2OS.C18H16Cl2N2O2.C18H16ClFN2O2.C18H19N3O2.C18H19N3OS/c1-11(2)17(23)8-13-5-7-15-18(9-13)24-19(21-15)22-16-10-14(20)6-4-12(16)3;1-11(2)17(23)9-13-7-8-16-18(10-13)24-19(22-16)21-15-6-4-5-14(20)12(15)3;1-12(2)16(22)10-13-8-9-15-18(11-13)24-19(21-15)20-14-6-4-5-7-17(14)23-3;1-12(2)17(22)10-14-8-9-16-18(11-14)23-19(21-16)20-15-7-5-4-6-13(15)3;1-10(2)15(23)9-11-7-8-14-17(16(11)20)24-18(22-14)21-13-6-4-3-5-12(13)19;1-10(2)16(23)8-11-3-5-14(13(19)7-11)21-18-22-15-9-12(20)4-6-17(15)24-18;1-11(2)16(22)9-12-7-8-15-17(10-12)23-18(21-15)20-14-6-4-3-5-13(14)19;1-11(2)15(22)8-13-9-16-17(19-10-13)21-18(23-16)20-14-7-5-4-6-12(14)3/h4-7,9-11H,8H2,1-3H3,(H,21,22);4-8,10-11H,9H2,1-3H3,(H,21,22);4-9,11-12H,10H2,1-3H3,(H,20,21);4-9,11-12H,10H2,1-3H3,(H,20,21);3-8,10H,9H2,1-2H3,(H,21,22);3-7,9-10H,8H2,1-2H3,(H,21,22);3-8,10-11H,9,19H2,1-2H3,(H,20,21);4-7,9-11H,8H2,1-3H3,(H,19,20,21)
• InChIKey: SIAQZWLMVJBWCH-UHFFFAOYSA-N
• XLogP: 38.25
• TPSA: 462.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 41
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2646.41
LogP ≤ 5	38.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-chloro-2-(2-chloroanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[2-(3-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(2-methylanilino)-1,3-benzothiazol-6-yl]butan-2-one;3-methyl-1-[2-(2-methylanilino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]butan-2-one?

The IUPAC name of 1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-chloro-2-(2-chloroanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[2-(3-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(2-methylanilino)-1,3-benzothiazol-6-yl]butan-2-one;3-methyl-1-[2-(2-methylanilino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]butan-2-one (CID 160841077) is 1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-chloro-2-(2-chloroanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[2-(3-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(2-methylanilino)-1,3-benzothiazol-6-yl]butan-2-one;3-methyl-1-[2-(2-methylanilino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]butan-2-one.

What is the SMILES notation for 1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-chloro-2-(2-chloroanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[2-(3-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(2-methylanilino)-1,3-benzothiazol-6-yl]butan-2-one;3-methyl-1-[2-(2-methylanilino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]butan-2-one?

The canonical SMILES for 1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-chloro-2-(2-chloroanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[2-(3-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(2-methylanilino)-1,3-benzothiazol-6-yl]butan-2-one;3-methyl-1-[2-(2-methylanilino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]butan-2-one is CC(C)C(=O)Cc1ccc(Nc2nc3cc(F)ccc3o2)c(Cl)c1.CC(C)C(=O)Cc1ccc2nc(Nc3ccccc3Cl)oc2c1Cl.CC(C)C(=O)Cc1ccc2nc(Nc3ccccc3N)oc2c1.COc1ccccc1Nc1nc2ccc(CC(=O)C(C)C)cc2o1.Cc1c(F)cccc1Nc1nc2ccc(CC(=O)C(C)C)cc2o1.Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)C(C)C)cc2o1.Cc1ccccc1Nc1nc2ccc(CC(=O)C(C)C)cc2s1.Cc1ccccc1Nc1nc2ncc(CC(=O)C(C)C)cc2s1.

What is the InChIKey of 1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-chloro-2-(2-chloroanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[2-(3-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(2-methylanilino)-1,3-benzothiazol-6-yl]butan-2-one;3-methyl-1-[2-(2-methylanilino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]butan-2-one?

The InChIKey is SIAQZWLMVJBWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H19FN2O2.C19H20N2O3.C19H20N2OS.C18H16Cl2N2O2.C18H16ClFN2O2.C18H19N3O2.C18H19N3OS/c1-11(2)17(23)8-13-5-7-15-18(9-13)24-19(21-15)22-16-10-14(20)6-4-12(16)3;1-11(2)17(23)9-13-7-8-16-18(10-13)24-19(22-16)21-15-6-4-5-14(20)12(15)3;1-12(2)16(22)10-13-8-9-15-18(11-13)24-19(21-15)20-14-6-4-5-7-17(14)23-3;1-12(2)17(22)10-14-8-9-16-18(11-14)23-19(21-16)20-15-7-5-4-6-13(15)3;1-10(2)15(23)9-11-7-8-14-17(16(11)20)24-18(22-14)21-13-6-4-3-5-12(13)19;1-10(2)16(23)8-11-3-5-14(13(19)7-11)21-18-22-15-9-12(20)4-6-17(15)24-18;1-11(2)16(22)9-12-7-8-15-17(10-12)23-18(21-15)20-14-6-4-3-5-13(14)19;1-11(2)15(22)8-13-9-16-17(19-10-13)21-18(23-16)20-14-7-5-4-6-12(14)3/h4-7,9-11H,8H2,1-3H3,(H,21,22);4-8,10-11H,9H2,1-3H3,(H,21,22);4-9,11-12H,10H2,1-3H3,(H,20,21);4-9,11-12H,10H2,1-3H3,(H,20,21);3-8,10H,9H2,1-2H3,(H,21,22);3-7,9-10H,8H2,1-2H3,(H,21,22);3-8,10-11H,9,19H2,1-2H3,(H,20,21);4-7,9-11H,8H2,1-3H3,(H,19,20,21).

What are the key properties of 1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-chloro-2-(2-chloroanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[2-(3-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(2-methylanilino)-1,3-benzothiazol-6-yl]butan-2-one;3-methyl-1-[2-(2-methylanilino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]butan-2-one?

1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-chloro-2-(2-chloroanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[2-(3-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(2-methylanilino)-1,3-benzothiazol-6-yl]butan-2-one;3-methyl-1-[2-(2-methylanilino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]butan-2-one has a molecular weight of 2646.41 g/mol, XLogP of 38.25, 41 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[7-chloro-2-(2-chloroanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[2-(3-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(2-methylanilino)-1,3-benzothiazol-6-yl]butan-2-one;3-methyl-1-[2-(2-methylanilino)-[1,3]thiazolo[4,5-b]pyridin-6-yl]butan-2-one is sourced from PubChem (CID 160841077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).