1-[2-(2-chloroanilino)-4-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindazole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;1-[7-fluoro-2-(4-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one

C135H126Cl9F5N16O12S2 — CID 158589665

About 1-[2-(2-chloroanilino)-4-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindazole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;1-[7-fluoro-2-(4-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one

1-[2-(2-chloroanilino)-4-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindazole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;1-[7-fluoro-2-(4-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one (PubChem CID 158589665) has the molecular formula C135H126Cl9F5N16O12S2 and a molecular weight of 2642.79 g/mol. Its IUPAC name is 1-[2-(2-chloroanilino)-4-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindazole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;1-[7-fluoro-2-(4-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one.

Molecular Properties

• Compound Name: 1-[2-(2-chloroanilino)-4-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindazole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;1-[7-fluoro-2-(4-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one
• PubChem CID: 158589665
• Molecular Formula: C135H126Cl9F5N16O12S2
• Molecular Weight: 2642.79 g/mol
• Exact Mass: 2636.63
• IUPAC Name: 1-[2-(2-chloroanilino)-4-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindazole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;1-[7-fluoro-2-(4-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one
• SMILES: CC(C)C(=O)Cc1cc(Cl)c(NC(=O)c2nn(C)c3c(F)cccc23)cc1Cl.CC(C)C(=O)Cc1cc(Cl)c(NC(=O)c2nn(C)c3ccccc23)cc1Cl.CC(C)C(=O)Cc1cc(F)c2nc(Nc3ccccc3Cl)oc2c1.CC(C)C(=O)Cc1ccc(NC(=O)c2cn(C)c3c(F)cccc23)c(Cl)c1.CC(C)C(=O)Cc1ccc(Nc2nc3ccc(Cl)cc3s2)c(Cl)c1.Cc1cc(F)ccc1Nc1nc2ccc(CC(=O)C(C)C)c(F)c2o1.Cc1ccc2nc(Nc3ccc(CC(=O)C(C)C)cc3Cl)sc2c1
• InChI: InChI=1S/C21H20ClFN2O2.C20H18Cl2FN3O2.C20H19Cl2N3O2.C19H19ClN2OS.C19H18F2N2O2.C18H16Cl2N2OS.C18H16ClFN2O2/c1-12(2)19(26)10-13-7-8-18(16(22)9-13)24-21(27)15-11-25(3)20-14(15)5-4-6-17(20)23;1-10(2)17(27)8-11-7-14(22)16(9-13(11)21)24-20(28)18-12-5-4-6-15(23)19(12)26(3)25-18;1-11(2)18(26)9-12-8-15(22)16(10-14(12)21)23-20(27)19-13-6-4-5-7-17(13)25(3)24-19;1-11(2)17(23)10-13-5-7-15(14(20)9-13)21-19-22-16-6-4-12(3)8-18(16)24-19;1-10(2)16(24)9-12-4-6-15-18(17(12)21)25-19(23-15)22-14-7-5-13(20)8-11(14)3;1-10(2)16(23)8-11-3-5-14(13(20)7-11)21-18-22-15-6-4-12(19)9-17(15)24-18;1-10(2)15(23)8-11-7-13(20)17-16(9-11)24-18(22-17)21-14-6-4-3-5-12(14)19/h4-9,11-12H,10H2,1-3H3,(H,24,27);4-7,9-10H,8H2,1-3H3,(H,24,28);4-8,10-11H,9H2,1-3H3,(H,23,27);4-9,11H,10H2,1-3H3,(H,21,22);4-8,10H,9H2,1-3H3,(H,22,23);2*3-7,9-10H,8H2,1-2H3,(H,21,22)
• InChIKey: HUHDNGYYPSTZKS-UHFFFAOYSA-N
• XLogP: 36.87
• TPSA: 373.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 35
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2642.79
LogP ≤ 5	36.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloroanilino)-4-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindazole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;1-[7-fluoro-2-(4-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one?

The IUPAC name of 1-[2-(2-chloroanilino)-4-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindazole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;1-[7-fluoro-2-(4-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one (CID 158589665) is 1-[2-(2-chloroanilino)-4-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindazole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;1-[7-fluoro-2-(4-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one.

What is the SMILES notation for 1-[2-(2-chloroanilino)-4-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindazole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;1-[7-fluoro-2-(4-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one?

The canonical SMILES for 1-[2-(2-chloroanilino)-4-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindazole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;1-[7-fluoro-2-(4-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one is CC(C)C(=O)Cc1cc(Cl)c(NC(=O)c2nn(C)c3c(F)cccc23)cc1Cl.CC(C)C(=O)Cc1cc(Cl)c(NC(=O)c2nn(C)c3ccccc23)cc1Cl.CC(C)C(=O)Cc1cc(F)c2nc(Nc3ccccc3Cl)oc2c1.CC(C)C(=O)Cc1ccc(NC(=O)c2cn(C)c3c(F)cccc23)c(Cl)c1.CC(C)C(=O)Cc1ccc(Nc2nc3ccc(Cl)cc3s2)c(Cl)c1.Cc1cc(F)ccc1Nc1nc2ccc(CC(=O)C(C)C)c(F)c2o1.Cc1ccc2nc(Nc3ccc(CC(=O)C(C)C)cc3Cl)sc2c1.

What is the InChIKey of 1-[2-(2-chloroanilino)-4-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindazole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;1-[7-fluoro-2-(4-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one?

The InChIKey is HUHDNGYYPSTZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O2.C20H18Cl2FN3O2.C20H19Cl2N3O2.C19H19ClN2OS.C19H18F2N2O2.C18H16Cl2N2OS.C18H16ClFN2O2/c1-12(2)19(26)10-13-7-8-18(16(22)9-13)24-21(27)15-11-25(3)20-14(15)5-4-6-17(20)23;1-10(2)17(27)8-11-7-14(22)16(9-13(11)21)24-20(28)18-12-5-4-6-15(23)19(12)26(3)25-18;1-11(2)18(26)9-12-8-15(22)16(10-14(12)21)23-20(27)19-13-6-4-5-7-17(13)25(3)24-19;1-11(2)17(23)10-13-5-7-15(14(20)9-13)21-19-22-16-6-4-12(3)8-18(16)24-19;1-10(2)16(24)9-12-4-6-15-18(17(12)21)25-19(23-15)22-14-7-5-13(20)8-11(14)3;1-10(2)16(23)8-11-3-5-14(13(20)7-11)21-18-22-15-6-4-12(19)9-17(15)24-18;1-10(2)15(23)8-11-7-13(20)17-16(9-11)24-18(22-17)21-14-6-4-3-5-12(14)19/h4-9,11-12H,10H2,1-3H3,(H,24,27);4-7,9-10H,8H2,1-3H3,(H,24,28);4-8,10-11H,9H2,1-3H3,(H,23,27);4-9,11H,10H2,1-3H3,(H,21,22);4-8,10H,9H2,1-3H3,(H,22,23);2*3-7,9-10H,8H2,1-2H3,(H,21,22).

What are the key properties of 1-[2-(2-chloroanilino)-4-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindazole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;1-[7-fluoro-2-(4-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one?

1-[2-(2-chloroanilino)-4-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindazole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;1-[7-fluoro-2-(4-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one has a molecular weight of 2642.79 g/mol, XLogP of 36.87, 35 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-chloroanilino)-4-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindazole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;1-[7-fluoro-2-(4-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one is sourced from PubChem (CID 158589665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).