1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;1-(2,7-dimethyl-2,3,4,5,7,8-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;methyl 3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate

C140H130F5N27O7S2 — CID 159086972

About 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;1-(2,7-dimethyl-2,3,4,5,7,8-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;methyl 3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate

1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;1-(2,7-dimethyl-2,3,4,5,7,8-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;methyl 3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate (PubChem CID 159086972) has the molecular formula C140H130F5N27O7S2 and a molecular weight of 2461.89 g/mol. Its IUPAC name is 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;1-(2,7-dimethyl-2,3,4,5,7,8-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;methyl 3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate.

Molecular Properties

• Compound Name: 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;1-(2,7-dimethyl-2,3,4,5,7,8-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;methyl 3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
• PubChem CID: 159086972
• Molecular Formula: C140H130F5N27O7S2
• Molecular Weight: 2461.89 g/mol
• Exact Mass: 2460.00
• IUPAC Name: 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;1-(2,7-dimethyl-2,3,4,5,7,8-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;methyl 3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)nc1-c1ccccc1)CC2.Cc1cc(-c2nc(-c3ccccc3)n(CC(=O)N3CCC4=C(CC3C)SC(C)N4)n2)ccc1F.Cc1cc(-c2nc(-c3ccccc3)n(CC(=O)N3CCc4cc(-c5ccccc5)nnc4CC3)n2)ccc1F.Cc1cc(-c2nc(-c3ccccc3)n(CC(=O)N3CCc4nc(N)sc4C3)n2)ccc1F.Cc1cc(-c2nc(-c3ccccc3)n(CC(=O)N3CCc4ncnc(-c5ccccc5)c4CC3)n2)ccc1F
• InChI: InChI=1S/2C31H27FN6O.C29H27FN4O3.C26H28FN5OS.C23H21FN6OS/c1-21-18-25(12-13-26(21)32)30-33-31(23-10-6-3-7-11-23)38(36-30)20-29(39)37-16-14-24-19-28(22-8-4-2-5-9-22)35-34-27(24)15-17-37;1-21-18-24(12-13-26(21)32)30-35-31(23-10-6-3-7-11-23)38(36-30)19-28(39)37-16-14-25-27(15-17-37)33-20-34-29(25)22-8-4-2-5-9-22;1-19-16-23(10-11-25(19)30)27-31-28(21-6-4-3-5-7-21)34(32-27)18-26(35)33-14-12-20-8-9-24(29(36)37-2)17-22(20)13-15-33;1-16-13-20(9-10-21(16)27)25-29-26(19-7-5-4-6-8-19)32(30-25)15-24(33)31-12-11-22-23(14-17(31)2)34-18(3)28-22;1-14-11-16(7-8-17(14)24)21-27-22(15-5-3-2-4-6-15)30(28-21)13-20(31)29-10-9-18-19(12-29)32-23(25)26-18/h2-13,18-19H,14-17,20H2,1H3;2-13,18,20H,14-17,19H2,1H3;3-11,16-17H,12-15,18H2,1-2H3;4-10,13,17-18,28H,11-12,14-15H2,1-3H3;2-8,11H,9-10,12-13H2,1H3,(H2,25,26)
• InChIKey: KBODXTLIDGCTBI-UHFFFAOYSA-N
• XLogP: 23.41
• TPSA: 383.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2461.89
LogP ≤ 5	23.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;1-(2,7-dimethyl-2,3,4,5,7,8-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;methyl 3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate?

The IUPAC name of 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;1-(2,7-dimethyl-2,3,4,5,7,8-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;methyl 3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate (CID 159086972) is 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;1-(2,7-dimethyl-2,3,4,5,7,8-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;methyl 3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate.

What is the SMILES notation for 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;1-(2,7-dimethyl-2,3,4,5,7,8-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;methyl 3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate?

The canonical SMILES for 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;1-(2,7-dimethyl-2,3,4,5,7,8-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;methyl 3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate is COC(=O)c1ccc2c(c1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)nc1-c1ccccc1)CC2.Cc1cc(-c2nc(-c3ccccc3)n(CC(=O)N3CCC4=C(CC3C)SC(C)N4)n2)ccc1F.Cc1cc(-c2nc(-c3ccccc3)n(CC(=O)N3CCc4cc(-c5ccccc5)nnc4CC3)n2)ccc1F.Cc1cc(-c2nc(-c3ccccc3)n(CC(=O)N3CCc4nc(N)sc4C3)n2)ccc1F.Cc1cc(-c2nc(-c3ccccc3)n(CC(=O)N3CCc4ncnc(-c5ccccc5)c4CC3)n2)ccc1F.

What is the InChIKey of 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;1-(2,7-dimethyl-2,3,4,5,7,8-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;methyl 3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate?

The InChIKey is KBODXTLIDGCTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H27FN6O.C29H27FN4O3.C26H28FN5OS.C23H21FN6OS/c1-21-18-25(12-13-26(21)32)30-33-31(23-10-6-3-7-11-23)38(36-30)20-29(39)37-16-14-24-19-28(22-8-4-2-5-9-22)35-34-27(24)15-17-37;1-21-18-24(12-13-26(21)32)30-35-31(23-10-6-3-7-11-23)38(36-30)19-28(39)37-16-14-25-27(15-17-37)33-20-34-29(25)22-8-4-2-5-9-22;1-19-16-23(10-11-25(19)30)27-31-28(21-6-4-3-5-7-21)34(32-27)18-26(35)33-14-12-20-8-9-24(29(36)37-2)17-22(20)13-15-33;1-16-13-20(9-10-21(16)27)25-29-26(19-7-5-4-6-8-19)32(30-25)15-24(33)31-12-11-22-23(14-17(31)2)34-18(3)28-22;1-14-11-16(7-8-17(14)24)21-27-22(15-5-3-2-4-6-15)30(28-21)13-20(31)29-10-9-18-19(12-29)32-23(25)26-18/h2-13,18-19H,14-17,20H2,1H3;2-13,18,20H,14-17,19H2,1H3;3-11,16-17H,12-15,18H2,1-2H3;4-10,13,17-18,28H,11-12,14-15H2,1-3H3;2-8,11H,9-10,12-13H2,1H3,(H2,25,26).

What are the key properties of 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;1-(2,7-dimethyl-2,3,4,5,7,8-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;methyl 3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate?

1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;1-(2,7-dimethyl-2,3,4,5,7,8-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;methyl 3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate has a molecular weight of 2461.89 g/mol, XLogP of 23.41, 23 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;1-(2,7-dimethyl-2,3,4,5,7,8-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;methyl 3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate is sourced from PubChem (CID 159086972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).