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

C99H104F4N18O5S3 — CID 158473570

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

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluorophenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone (PubChem CID 158473570) has the molecular formula C99H104F4N18O5S3 and a molecular weight of 1798.23 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-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluorophenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-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-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluorophenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone
• PubChem CID: 158473570
• Molecular Formula: C99H104F4N18O5S3
• Molecular Weight: 1798.23 g/mol
• Exact Mass: 1796.75
• IUPAC Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluorophenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone
• SMILES: Cc1cc(-c2cn(CC(=O)N3CCc4nc(N)sc4CC3)c(C3CCCCC3)n2)ccc1F.Cc1nc2c(o1)CN(C(=O)Cn1cc(-c3ccc(F)cc3)nc1-c1ccccc1)CC2.Cc1nc2c(s1)CCN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1C1CCCCC1)CC2.Nc1nc2c(s1)CCN(C(=O)Cn1cc(-c3ccc(F)cc3)nc1-c1ccccc1)CC2
• InChI: InChI=1S/C26H31FN4OS.C25H30FN5OS.C24H22FN5OS.C24H21FN4O2/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;25-18-8-6-16(7-9-18)20-14-30(23(27-20)17-4-2-1-3-5-17)15-22(31)29-12-10-19-21(11-13-29)32-24(26)28-19;1-16-26-20-11-12-28(14-22(20)31-16)23(30)15-29-13-21(17-7-9-19(25)10-8-17)27-24(29)18-5-3-2-4-6-18/h8-9,14-15,19H,3-7,10-13,16H2,1-2H3;7-8,13-14,17H,2-6,9-12,15H2,1H3,(H2,27,29);1-9,14H,10-13,15H2,(H2,26,28);2-10,13H,11-12,14-15H2,1H3
• InChIKey: HGQOVHKELIQZNI-UHFFFAOYSA-N
• XLogP: 18.41
• TPSA: 269.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1798.23
LogP ≤ 5	18.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluorophenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-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-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluorophenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone (CID 158473570) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluorophenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-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-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluorophenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-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-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluorophenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone is Cc1cc(-c2cn(CC(=O)N3CCc4nc(N)sc4CC3)c(C3CCCCC3)n2)ccc1F.Cc1nc2c(o1)CN(C(=O)Cn1cc(-c3ccc(F)cc3)nc1-c1ccccc1)CC2.Cc1nc2c(s1)CCN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1C1CCCCC1)CC2.Nc1nc2c(s1)CCN(C(=O)Cn1cc(-c3ccc(F)cc3)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-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluorophenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone?

The InChIKey is HGQOVHKELIQZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4OS.C25H30FN5OS.C24H22FN5OS.C24H21FN4O2/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;25-18-8-6-16(7-9-18)20-14-30(23(27-20)17-4-2-1-3-5-17)15-22(31)29-12-10-19-21(11-13-29)32-24(26)28-19;1-16-26-20-11-12-28(14-22(20)31-16)23(30)15-29-13-21(17-7-9-19(25)10-8-17)27-24(29)18-5-3-2-4-6-18/h8-9,14-15,19H,3-7,10-13,16H2,1-2H3;7-8,13-14,17H,2-6,9-12,15H2,1H3,(H2,27,29);1-9,14H,10-13,15H2,(H2,26,28);2-10,13H,11-12,14-15H2,1H3.

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

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluorophenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone has a molecular weight of 1798.23 g/mol, XLogP of 18.41, 16 rotatable bonds, 2 hydrogen bond donors, and 22 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-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluorophenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 158473570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).