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

C101H93F6N17O8S2 — CID 159853980

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-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-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-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (PubChem CID 159853980) has the molecular formula C101H93F6N17O8S2 and a molecular weight of 1851.09 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-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-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-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
• PubChem CID: 159853980
• Molecular Formula: C101H93F6N17O8S2
• Molecular Weight: 1851.09 g/mol
• Exact Mass: 1849.67
• 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-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
• SMILES: COc1cccc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3CCc4nc(C)oc4C3)n2)c1.COc1cccc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3CCc4nc(C)sc4CC3)n2)c1.Cc1cc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F.Cc1nc2c(o1)CN(C(=O)Cc1nc(-c3ccc(F)c(C)c3)cn1-c1ccc(F)cc1)CC2
• InChI: InChI=1S/C26H25FN4O2S.C25H23F2N5OS.C25H22F2N4O2.C25H23FN4O3/c1-17-28-22-10-12-30(13-11-24(22)34-17)26(32)15-25-29-23(18-4-3-5-21(14-18)33-2)16-31(25)20-8-6-19(27)7-9-20;1-15-12-16(2-7-19(15)27)21-14-32(18-5-3-17(26)4-6-18)23(29-21)13-24(33)31-10-8-20-22(9-11-31)34-25(28)30-20;1-15-11-17(3-8-20(15)27)22-13-31(19-6-4-18(26)5-7-19)24(29-22)12-25(32)30-10-9-21-23(14-30)33-16(2)28-21;1-16-27-21-10-11-29(15-23(21)33-16)25(31)13-24-28-22(17-4-3-5-20(12-17)32-2)14-30(24)19-8-6-18(26)7-9-19/h3-9,14,16H,10-13,15H2,1-2H3;2-7,12,14H,8-11,13H2,1H3,(H2,28,30);3-8,11,13H,9-10,12,14H2,1-2H3;3-9,12,14H,10-11,13,15H2,1-2H3
• InChIKey: NQHGPEUXSKSQPI-UHFFFAOYSA-N
• XLogP: 17.62
• TPSA: 274.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1851.09
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

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-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-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-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (CID 159853980) 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-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-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-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-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-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is COc1cccc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3CCc4nc(C)oc4C3)n2)c1.COc1cccc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3CCc4nc(C)sc4CC3)n2)c1.Cc1cc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F.Cc1nc2c(o1)CN(C(=O)Cc1nc(-c3ccc(F)c(C)c3)cn1-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-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?

The InChIKey is NQHGPEUXSKSQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2S.C25H23F2N5OS.C25H22F2N4O2.C25H23FN4O3/c1-17-28-22-10-12-30(13-11-24(22)34-17)26(32)15-25-29-23(18-4-3-5-21(14-18)33-2)16-31(25)20-8-6-19(27)7-9-20;1-15-12-16(2-7-19(15)27)21-14-32(18-5-3-17(26)4-6-18)23(29-21)13-24(33)31-10-8-20-22(9-11-31)34-25(28)30-20;1-15-11-17(3-8-20(15)27)22-13-31(19-6-4-18(26)5-7-19)24(29-22)12-25(32)30-10-9-21-23(14-30)33-16(2)28-21;1-16-27-21-10-11-29(15-23(21)33-16)25(31)13-24-28-22(17-4-3-5-20(12-17)32-2)14-30(24)19-8-6-18(26)7-9-19/h3-9,14,16H,10-13,15H2,1-2H3;2-7,12,14H,8-11,13H2,1H3,(H2,28,30);3-8,11,13H,9-10,12,14H2,1-2H3;3-9,12,14H,10-11,13,15H2,1-2H3.

What are the key properties of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-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-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-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 1851.09 g/mol, XLogP of 17.62, 18 rotatable bonds, 1 hydrogen bond donors, and 23 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-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-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 159853980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).