1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]ethanone;2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone

C99H91F4N17O4S4 — CID 160569047

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]ethanone;2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]ethanone;2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (PubChem CID 160569047) has the molecular formula C99H91F4N17O4S4 and a molecular weight of 1787.19 g/mol. Its IUPAC name is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]ethanone;2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone.

Molecular Properties

• Compound Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]ethanone;2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
• PubChem CID: 160569047
• Molecular Formula: C99H91F4N17O4S4
• Molecular Weight: 1787.19 g/mol
• Exact Mass: 1785.63
• IUPAC Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]ethanone;2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
• SMILES: Cc1cccc(-c2cn(CC(=O)N3CCc4nc(C)sc4CC3)c(-c3ccccc3)n2)c1.Cc1cccc(-c2cn(CC(=O)N3Cc4nc(C)sc4C3)c(-c3ccccc3)n2)c1.Cc1nc2c(s1)CCN(C(=O)Cn1cc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.Nc1nc2c(s1)CCN(C(=O)Cn1cc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2
• InChI: InChI=1S/C26H26N4OS.C25H22F2N4OS.C24H21F2N5OS.C24H22N4OS/c1-18-7-6-10-21(15-18)23-16-30(26(28-23)20-8-4-3-5-9-20)17-25(31)29-13-11-22-24(12-14-29)32-19(2)27-22;1-16-28-21-10-12-30(13-11-23(21)33-16)24(32)15-31-14-22(17-2-6-19(26)7-3-17)29-25(31)18-4-8-20(27)9-5-18;25-17-5-1-15(2-6-17)20-13-31(23(28-20)16-3-7-18(26)8-4-16)14-22(32)30-11-9-19-21(10-12-30)33-24(27)29-19;1-16-7-6-10-19(11-16)20-12-28(24(26-20)18-8-4-3-5-9-18)15-23(29)27-13-21-22(14-27)30-17(2)25-21/h3-10,15-16H,11-14,17H2,1-2H3;2-9,14H,10-13,15H2,1H3;1-8,13H,9-12,14H2,(H2,27,29);3-12H,13-15H2,1-2H3
• InChIKey: RAHSFUTXMCWXEZ-UHFFFAOYSA-N
• XLogP: 18.80
• TPSA: 230.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1787.19
LogP ≤ 5	18.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]ethanone;2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?

The IUPAC name of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]ethanone;2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (CID 160569047) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]ethanone;2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone.

What is the SMILES notation for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]ethanone;2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?

The canonical SMILES for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]ethanone;2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is Cc1cccc(-c2cn(CC(=O)N3CCc4nc(C)sc4CC3)c(-c3ccccc3)n2)c1.Cc1cccc(-c2cn(CC(=O)N3Cc4nc(C)sc4C3)c(-c3ccccc3)n2)c1.Cc1nc2c(s1)CCN(C(=O)Cn1cc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.Nc1nc2c(s1)CCN(C(=O)Cn1cc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.

What is the InChIKey of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]ethanone;2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?

The InChIKey is RAHSFUTXMCWXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS.C25H22F2N4OS.C24H21F2N5OS.C24H22N4OS/c1-18-7-6-10-21(15-18)23-16-30(26(28-23)20-8-4-3-5-9-20)17-25(31)29-13-11-22-24(12-14-29)32-19(2)27-22;1-16-28-21-10-12-30(13-11-23(21)33-16)24(32)15-31-14-22(17-2-6-19(26)7-3-17)29-25(31)18-4-8-20(27)9-5-18;25-17-5-1-15(2-6-17)20-13-31(23(28-20)16-3-7-18(26)8-4-16)14-22(32)30-11-9-19-21(10-12-30)33-24(27)29-19;1-16-7-6-10-19(11-16)20-12-28(24(26-20)18-8-4-3-5-9-18)15-23(29)27-13-21-22(14-27)30-17(2)25-21/h3-10,15-16H,11-14,17H2,1-2H3;2-9,14H,10-13,15H2,1H3;1-8,13H,9-12,14H2,(H2,27,29);3-12H,13-15H2,1-2H3.

What are the key properties of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]ethanone;2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]ethanone;2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone has a molecular weight of 1787.19 g/mol, XLogP of 18.80, 16 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]ethanone;2-[2,4-bis(4-fluorophenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is sourced from PubChem (CID 160569047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).