1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-1-phenylimidazol-2-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone

C101H99FN18O8S3 — CID 162080385

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-1-phenylimidazol-2-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-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-[4-(4-fluoro-3-methylphenyl)-1-phenylimidazol-2-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (PubChem CID 162080385) has the molecular formula C101H99FN18O8S3 and a molecular weight of 1808.22 g/mol. Its IUPAC name is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-1-phenylimidazol-2-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-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-[4-(4-fluoro-3-methylphenyl)-1-phenylimidazol-2-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
• PubChem CID: 162080385
• Molecular Formula: C101H99FN18O8S3
• Molecular Weight: 1808.22 g/mol
• Exact Mass: 1806.70
• IUPAC Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-1-phenylimidazol-2-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
• SMILES: COc1ccc(-c2cn(-c3ccccc3)c(CC(=O)N3CCc4nc(C)oc4C3)n2)cc1.COc1ccc(-c2cn(-c3ccccc3)c(CC(=O)N3CCc4nc(C)sc4CC3)n2)cc1.COc1ccc(-c2cn(-c3ccccc3)c(CC(=O)N3CCc4nc(N)sc4CC3)n2)cc1.Cc1cc(-c2cn(-c3ccccc3)c(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F
• InChI: InChI=1S/C26H26N4O2S.C25H24FN5OS.C25H25N5O2S.C25H24N4O3/c1-18-27-22-12-14-29(15-13-24(22)33-18)26(31)16-25-28-23(19-8-10-21(32-2)11-9-19)17-30(25)20-6-4-3-5-7-20;1-16-13-17(7-8-19(16)26)21-15-31(18-5-3-2-4-6-18)23(28-21)14-24(32)30-11-9-20-22(10-12-30)33-25(27)29-20;1-32-19-9-7-17(8-10-19)21-16-30(18-5-3-2-4-6-18)23(27-21)15-24(31)29-13-11-20-22(12-14-29)33-25(26)28-20;1-17-26-21-12-13-28(16-23(21)32-17)25(30)14-24-27-22(18-8-10-20(31-2)11-9-18)15-29(24)19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3;2-8,13,15H,9-12,14H2,1H3,(H2,27,29);2-10,16H,11-15H2,1H3,(H2,26,28);3-11,15H,12-14,16H2,1-2H3
• InChIKey: ZCGLLVIFFYQRSF-UHFFFAOYSA-N
• XLogP: 16.41
• TPSA: 296.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1808.22
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

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-[4-(4-fluoro-3-methylphenyl)-1-phenylimidazol-2-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-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-[4-(4-fluoro-3-methylphenyl)-1-phenylimidazol-2-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (CID 162080385) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-1-phenylimidazol-2-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-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-[4-(4-fluoro-3-methylphenyl)-1-phenylimidazol-2-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-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-[4-(4-fluoro-3-methylphenyl)-1-phenylimidazol-2-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is COc1ccc(-c2cn(-c3ccccc3)c(CC(=O)N3CCc4nc(C)oc4C3)n2)cc1.COc1ccc(-c2cn(-c3ccccc3)c(CC(=O)N3CCc4nc(C)sc4CC3)n2)cc1.COc1ccc(-c2cn(-c3ccccc3)c(CC(=O)N3CCc4nc(N)sc4CC3)n2)cc1.Cc1cc(-c2cn(-c3ccccc3)c(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F.

What is the InChIKey of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-1-phenylimidazol-2-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?

The InChIKey is ZCGLLVIFFYQRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S.C25H24FN5OS.C25H25N5O2S.C25H24N4O3/c1-18-27-22-12-14-29(15-13-24(22)33-18)26(31)16-25-28-23(19-8-10-21(32-2)11-9-19)17-30(25)20-6-4-3-5-7-20;1-16-13-17(7-8-19(16)26)21-15-31(18-5-3-2-4-6-18)23(28-21)14-24(32)30-11-9-20-22(10-12-30)33-25(27)29-20;1-32-19-9-7-17(8-10-19)21-16-30(18-5-3-2-4-6-18)23(27-21)15-24(31)29-13-11-20-22(12-14-29)33-25(26)28-20;1-17-26-21-12-13-28(16-23(21)32-17)25(30)14-24-27-22(18-8-10-20(31-2)11-9-18)15-29(24)19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3;2-8,13,15H,9-12,14H2,1H3,(H2,27,29);2-10,16H,11-15H2,1H3,(H2,26,28);3-11,15H,12-14,16H2,1-2H3.

What are the key properties of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-1-phenylimidazol-2-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-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-[4-(4-fluoro-3-methylphenyl)-1-phenylimidazol-2-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone has a molecular weight of 1808.22 g/mol, XLogP of 16.41, 19 rotatable bonds, 2 hydrogen bond donors, and 25 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-[4-(4-fluoro-3-methylphenyl)-1-phenylimidazol-2-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is sourced from PubChem (CID 162080385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).