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

C108H98F4N18O8S — CID 159423679

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

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;3-[4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone (PubChem CID 159423679) has the molecular formula C108H98F4N18O8S and a molecular weight of 1884.15 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-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;3-[4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-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-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;3-[4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone
• PubChem CID: 159423679
• Molecular Formula: C108H98F4N18O8S
• Molecular Weight: 1884.15 g/mol
• Exact Mass: 1882.75
• IUPAC Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;3-[4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone
• SMILES: COc1cccc(N2CCN(C(=O)Cn3cc(-c4ccc(F)c(C)c4)nc3-c3ccc(F)cc3)CC2=O)c1.Cc1cc(-c2cn(CC(=O)N3CCN(c4cccc(C#N)c4)C(=O)C3)c(-c3ccc(F)cc3)n2)ccc1F.Cc1cccc(-c2cn(CC(=O)N3CCc4nc(C)oc4C3)c(-c3ccccc3)n2)c1.Cc1cccc(-c2cn(CC(=O)N3CCc4nc(N)sc4CC3)c(-c3ccccc3)n2)c1
• InChI: InChI=1S/C29H23F2N5O2.C29H26F2N4O3.C25H25N5OS.C25H24N4O2/c1-19-13-22(7-10-25(19)31)26-16-35(29(33-26)21-5-8-23(30)9-6-21)17-27(37)34-11-12-36(28(38)18-34)24-4-2-3-20(14-24)15-32;1-19-14-21(8-11-25(19)31)26-16-34(29(32-26)20-6-9-22(30)10-7-20)17-27(36)33-12-13-35(28(37)18-33)23-4-3-5-24(15-23)38-2;1-17-6-5-9-19(14-17)21-15-30(24(27-21)18-7-3-2-4-8-18)16-23(31)29-12-10-20-22(11-13-29)32-25(26)28-20;1-17-7-6-10-20(13-17)22-14-29(25(27-22)19-8-4-3-5-9-19)16-24(30)28-12-11-21-23(15-28)31-18(2)26-21/h2-10,13-14,16H,11-12,17-18H2,1H3;3-11,14-16H,12-13,17-18H2,1-2H3;2-9,14-15H,10-13,16H2,1H3,(H2,26,28);3-10,13-14H,11-12,15-16H2,1-2H3
• InChIKey: LQBNSVDTIJBNTK-UHFFFAOYSA-N
• XLogP: 17.84
• TPSA: 291.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1884.15
LogP ≤ 5	17.84
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-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;3-[4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-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-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;3-[4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone (CID 159423679) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;3-[4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-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-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;3-[4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-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-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;3-[4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone is COc1cccc(N2CCN(C(=O)Cn3cc(-c4ccc(F)c(C)c4)nc3-c3ccc(F)cc3)CC2=O)c1.Cc1cc(-c2cn(CC(=O)N3CCN(c4cccc(C#N)c4)C(=O)C3)c(-c3ccc(F)cc3)n2)ccc1F.Cc1cccc(-c2cn(CC(=O)N3CCc4nc(C)oc4C3)c(-c3ccccc3)n2)c1.Cc1cccc(-c2cn(CC(=O)N3CCc4nc(N)sc4CC3)c(-c3ccccc3)n2)c1.

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

The InChIKey is LQBNSVDTIJBNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N5O2.C29H26F2N4O3.C25H25N5OS.C25H24N4O2/c1-19-13-22(7-10-25(19)31)26-16-35(29(33-26)21-5-8-23(30)9-6-21)17-27(37)34-11-12-36(28(38)18-34)24-4-2-3-20(14-24)15-32;1-19-14-21(8-11-25(19)31)26-16-34(29(32-26)20-6-9-22(30)10-7-20)17-27(36)33-12-13-35(28(37)18-33)23-4-3-5-24(15-23)38-2;1-17-6-5-9-19(14-17)21-15-30(24(27-21)18-7-3-2-4-8-18)16-23(31)29-12-10-20-22(11-13-29)32-25(26)28-20;1-17-7-6-10-20(13-17)22-14-29(25(27-22)19-8-4-3-5-9-19)16-24(30)28-12-11-21-23(15-28)31-18(2)26-21/h2-10,13-14,16H,11-12,17-18H2,1H3;3-11,14-16H,12-13,17-18H2,1-2H3;2-9,14-15H,10-13,16H2,1H3,(H2,26,28);3-10,13-14H,11-12,15-16H2,1-2H3.

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-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;3-[4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone?

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;3-[4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone has a molecular weight of 1884.15 g/mol, XLogP of 17.84, 19 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-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;3-[4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)-2-[4-(3-methylphenyl)-2-phenylimidazol-1-yl]ethanone is sourced from PubChem (CID 159423679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).