1-(2-anilino-4-fluoro-1,3-benzoxazol-6-yl)-3-methylbutan-2-one;1-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1H-indole-3-carboxamide;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-fluoro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide

C133H122Cl5F6N15O13S4 — CID 158566313

About 1-(2-anilino-4-fluoro-1,3-benzoxazol-6-yl)-3-methylbutan-2-one;1-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1H-indole-3-carboxamide;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-fluoro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide

1-(2-anilino-4-fluoro-1,3-benzoxazol-6-yl)-3-methylbutan-2-one;1-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1H-indole-3-carboxamide;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-fluoro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide (PubChem CID 158566313) has the molecular formula C133H122Cl5F6N15O13S4 and a molecular weight of 2558.05 g/mol. Its IUPAC name is 1-(2-anilino-4-fluoro-1,3-benzoxazol-6-yl)-3-methylbutan-2-one;1-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1H-indole-3-carboxamide;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-fluoro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2-anilino-4-fluoro-1,3-benzoxazol-6-yl)-3-methylbutan-2-one;1-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1H-indole-3-carboxamide;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-fluoro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide
• PubChem CID: 158566313
• Molecular Formula: C133H122Cl5F6N15O13S4
• Molecular Weight: 2558.05 g/mol
• Exact Mass: 2553.66
• IUPAC Name: 1-(2-anilino-4-fluoro-1,3-benzoxazol-6-yl)-3-methylbutan-2-one;1-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1H-indole-3-carboxamide;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-fluoro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide
• SMILES: CC(C)C(=O)Cc1cc(Cl)c(NC(=O)c2c[nH]c3c(F)cccc23)cc1F.CC(C)C(=O)Cc1cc(Cl)c(NC(=O)c2nn(C)c3ccccc23)cc1F.CC(C)C(=O)Cc1cc(F)c2nc(Nc3ccccc3)oc2c1.CC(C)C(=O)Cc1ccc(NC(=O)c2nsc3ccccc23)c(Cl)c1.CC(C)C(=O)Cc1ccc(Nc2nc3cc(F)ccc3s2)c(Cl)c1.CC(C)C(=O)Cc1ccc(Nc2nc3ccccc3s2)c(Cl)c1.COc1cc(CC(=O)C(C)C)c(F)cc1NC(=O)c1nsc2ccccc12
• InChI: InChI=1S/C20H17ClF2N2O2.C20H19ClFN3O2.C20H19FN2O3S.C19H17ClN2O2S.C18H16ClFN2OS.C18H17ClN2OS.C18H17FN2O2/c1-10(2)18(26)7-11-6-14(21)17(8-16(11)23)25-20(27)13-9-24-19-12(13)4-3-5-15(19)22;1-11(2)18(26)9-12-8-14(21)16(10-15(12)22)23-20(27)19-13-6-4-5-7-17(13)25(3)24-19;1-11(2)16(24)8-12-9-17(26-3)15(10-14(12)21)22-20(25)19-13-6-4-5-7-18(13)27-23-19;1-11(2)16(23)10-12-7-8-15(14(20)9-12)21-19(24)18-13-5-3-4-6-17(13)25-22-18;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)10-12-7-8-14(13(19)9-12)20-18-21-15-5-3-4-6-17(15)23-18;1-11(2)15(22)9-12-8-14(19)17-16(10-12)23-18(21-17)20-13-6-4-3-5-7-13/h3-6,8-10,24H,7H2,1-2H3,(H,25,27);4-8,10-11H,9H2,1-3H3,(H,23,27);4-7,9-11H,8H2,1-3H3,(H,22,25);3-9,11H,10H2,1-2H3,(H,21,24);3-7,9-10H,8H2,1-2H3,(H,21,22);3-9,11H,10H2,1-2H3,(H,20,21);3-8,10-11H,9H2,1-2H3,(H,20,21)
• InChIKey: HRNDCRFHOHRIHE-UHFFFAOYSA-N
• XLogP: 34.48
• TPSA: 392.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 36
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2558.05
LogP ≤ 5	34.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 1-(2-anilino-4-fluoro-1,3-benzoxazol-6-yl)-3-methylbutan-2-one;1-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1H-indole-3-carboxamide;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-fluoro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide?

The IUPAC name of 1-(2-anilino-4-fluoro-1,3-benzoxazol-6-yl)-3-methylbutan-2-one;1-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1H-indole-3-carboxamide;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-fluoro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide (CID 158566313) is 1-(2-anilino-4-fluoro-1,3-benzoxazol-6-yl)-3-methylbutan-2-one;1-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1H-indole-3-carboxamide;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-fluoro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide.

What is the SMILES notation for 1-(2-anilino-4-fluoro-1,3-benzoxazol-6-yl)-3-methylbutan-2-one;1-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1H-indole-3-carboxamide;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-fluoro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide?

The canonical SMILES for 1-(2-anilino-4-fluoro-1,3-benzoxazol-6-yl)-3-methylbutan-2-one;1-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1H-indole-3-carboxamide;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-fluoro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide is CC(C)C(=O)Cc1cc(Cl)c(NC(=O)c2c[nH]c3c(F)cccc23)cc1F.CC(C)C(=O)Cc1cc(Cl)c(NC(=O)c2nn(C)c3ccccc23)cc1F.CC(C)C(=O)Cc1cc(F)c2nc(Nc3ccccc3)oc2c1.CC(C)C(=O)Cc1ccc(NC(=O)c2nsc3ccccc23)c(Cl)c1.CC(C)C(=O)Cc1ccc(Nc2nc3cc(F)ccc3s2)c(Cl)c1.CC(C)C(=O)Cc1ccc(Nc2nc3ccccc3s2)c(Cl)c1.COc1cc(CC(=O)C(C)C)c(F)cc1NC(=O)c1nsc2ccccc12.

What is the InChIKey of 1-(2-anilino-4-fluoro-1,3-benzoxazol-6-yl)-3-methylbutan-2-one;1-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1H-indole-3-carboxamide;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-fluoro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide?

The InChIKey is HRNDCRFHOHRIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N2O2.C20H19ClFN3O2.C20H19FN2O3S.C19H17ClN2O2S.C18H16ClFN2OS.C18H17ClN2OS.C18H17FN2O2/c1-10(2)18(26)7-11-6-14(21)17(8-16(11)23)25-20(27)13-9-24-19-12(13)4-3-5-15(19)22;1-11(2)18(26)9-12-8-14(21)16(10-15(12)22)23-20(27)19-13-6-4-5-7-17(13)25(3)24-19;1-11(2)16(24)8-12-9-17(26-3)15(10-14(12)21)22-20(25)19-13-6-4-5-7-18(13)27-23-19;1-11(2)16(23)10-12-7-8-15(14(20)9-12)21-19(24)18-13-5-3-4-6-17(13)25-22-18;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)10-12-7-8-14(13(19)9-12)20-18-21-15-5-3-4-6-17(15)23-18;1-11(2)15(22)9-12-8-14(19)17-16(10-12)23-18(21-17)20-13-6-4-3-5-7-13/h3-6,8-10,24H,7H2,1-2H3,(H,25,27);4-8,10-11H,9H2,1-3H3,(H,23,27);4-7,9-11H,8H2,1-3H3,(H,22,25);3-9,11H,10H2,1-2H3,(H,21,24);3-7,9-10H,8H2,1-2H3,(H,21,22);3-9,11H,10H2,1-2H3,(H,20,21);3-8,10-11H,9H2,1-2H3,(H,20,21).

What are the key properties of 1-(2-anilino-4-fluoro-1,3-benzoxazol-6-yl)-3-methylbutan-2-one;1-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1H-indole-3-carboxamide;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-fluoro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide?

1-(2-anilino-4-fluoro-1,3-benzoxazol-6-yl)-3-methylbutan-2-one;1-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1H-indole-3-carboxamide;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-fluoro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 2558.05 g/mol, XLogP of 34.48, 36 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-anilino-4-fluoro-1,3-benzoxazol-6-yl)-3-methylbutan-2-one;1-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1H-indole-3-carboxamide;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-fluoro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 158566313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).