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

C101H101F4N17O6S2 — CID 161284154

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-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-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-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 161284154) has the molecular formula C101H101F4N17O6S2 and a molecular weight of 1789.16 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)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-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-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-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: 161284154
• Molecular Formula: C101H101F4N17O6S2
• Molecular Weight: 1789.16 g/mol
• Exact Mass: 1787.75
• 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)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-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: Cc1cc(-c2cn(CC(=O)N3CCc4nc(N)sc4CC3)c(-c3ccccc3)n2)ccc1F.Cc1nc2c(o1)CN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1-c1ccccc1)CC2.Cc1nc2c(o1)CN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1C1CCCCC1)CC2.Cc1nc2c(s1)CCN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1-c1ccccc1)CC2
• InChI: InChI=1S/C26H25FN4OS.C25H24FN5OS.C25H29FN4O2.C25H23FN4O2/c1-17-14-20(8-9-21(17)27)23-15-31(26(29-23)19-6-4-3-5-7-19)16-25(32)30-12-10-22-24(11-13-30)33-18(2)28-22;1-16-13-18(7-8-19(16)26)21-14-31(24(28-21)17-5-3-2-4-6-17)15-23(32)30-11-9-20-22(10-12-30)33-25(27)29-20;2*1-16-12-19(8-9-20(16)26)22-13-30(25(28-22)18-6-4-3-5-7-18)15-24(31)29-11-10-21-23(14-29)32-17(2)27-21/h3-9,14-15H,10-13,16H2,1-2H3;2-8,13-14H,9-12,15H2,1H3,(H2,27,29);8-9,12-13,18H,3-7,10-11,14-15H2,1-2H3;3-9,12-13H,10-11,14-15H2,1-2H3
• InChIKey: VFMKMEFVSGCFPT-UHFFFAOYSA-N
• XLogP: 18.86
• TPSA: 256.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1789.16
LogP ≤ 5	18.86
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-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-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-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-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 161284154) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-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-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-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-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-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 Cc1cc(-c2cn(CC(=O)N3CCc4nc(N)sc4CC3)c(-c3ccccc3)n2)ccc1F.Cc1nc2c(o1)CN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1-c1ccccc1)CC2.Cc1nc2c(o1)CN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1C1CCCCC1)CC2.Cc1nc2c(s1)CCN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1-c1ccccc1)CC2.

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)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-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 VFMKMEFVSGCFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4OS.C25H24FN5OS.C25H29FN4O2.C25H23FN4O2/c1-17-14-20(8-9-21(17)27)23-15-31(26(29-23)19-6-4-3-5-7-19)16-25(32)30-12-10-22-24(11-13-30)33-18(2)28-22;1-16-13-18(7-8-19(16)26)21-14-31(24(28-21)17-5-3-2-4-6-17)15-23(32)30-11-9-20-22(10-12-30)33-25(27)29-20;2*1-16-12-19(8-9-20(16)26)22-13-30(25(28-22)18-6-4-3-5-7-18)15-24(31)29-11-10-21-23(14-29)32-17(2)27-21/h3-9,14-15H,10-13,16H2,1-2H3;2-8,13-14H,9-12,15H2,1H3,(H2,27,29);8-9,12-13,18H,3-7,10-11,14-15H2,1-2H3;3-9,12-13H,10-11,14-15H2,1-2H3.

What are the key properties of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-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-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-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 1789.16 g/mol, XLogP of 18.86, 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-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-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 161284154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).