1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]ethanone;4-[2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone

C104H97F4N17O10S3 — CID 160658682

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]ethanone;4-[2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(4-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-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]ethanone;4-[2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (PubChem CID 160658682) has the molecular formula C104H97F4N17O10S3 and a molecular weight of 1917.22 g/mol. Its IUPAC name is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]ethanone;4-[2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(4-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-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]ethanone;4-[2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
• PubChem CID: 160658682
• Molecular Formula: C104H97F4N17O10S3
• Molecular Weight: 1917.22 g/mol
• Exact Mass: 1915.67
• IUPAC Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]ethanone;4-[2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
• SMILES: COc1ccc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3CCN(c4cccc(OC)c4)C(=O)C3)n2)cc1.COc1ccc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3CCc4nc(C)sc4CC3)n2)cc1.COc1ccc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3CCc4nc(N)sc4CC3)n2)cc1.COc1ccc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3Cc4nc(C)sc4C3)n2)cc1
• InChI: InChI=1S/C29H27FN4O4.C26H25FN4O2S.C25H24FN5O2S.C24H21FN4O2S/c1-37-24-12-6-20(7-13-24)26-18-34(22-10-8-21(30)9-11-22)27(31-26)17-28(35)32-14-15-33(29(36)19-32)23-4-3-5-25(16-23)38-2;1-17-28-22-11-13-30(14-12-24(22)34-17)26(32)15-25-29-23(18-3-9-21(33-2)10-4-18)16-31(25)20-7-5-19(27)6-8-20;1-33-19-8-2-16(3-9-19)21-15-31(18-6-4-17(26)5-7-18)23(28-21)14-24(32)30-12-10-20-22(11-13-30)34-25(27)29-20;1-15-26-21-12-28(14-22(21)32-15)24(30)11-23-27-20(16-3-9-19(31-2)10-4-16)13-29(23)18-7-5-17(25)6-8-18/h3-13,16,18H,14-15,17,19H2,1-2H3;3-10,16H,11-15H2,1-2H3;2-9,15H,10-14H2,1H3,(H2,27,29);3-10,13H,11-12,14H2,1-2H3
• InChIKey: RLJPMQCGNBGPFM-UHFFFAOYSA-N
• XLogP: 17.17
• TPSA: 283.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1917.22
LogP ≤ 5	17.17
H-Bond Donors ≤ 5	1
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-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]ethanone;4-[2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(4-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-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]ethanone;4-[2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (CID 160658682) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]ethanone;4-[2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(4-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-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]ethanone;4-[2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(4-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-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]ethanone;4-[2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is COc1ccc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3CCN(c4cccc(OC)c4)C(=O)C3)n2)cc1.COc1ccc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3CCc4nc(C)sc4CC3)n2)cc1.COc1ccc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3CCc4nc(N)sc4CC3)n2)cc1.COc1ccc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3Cc4nc(C)sc4C3)n2)cc1.

What is the InChIKey of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]ethanone;4-[2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(4-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 RLJPMQCGNBGPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O4.C26H25FN4O2S.C25H24FN5O2S.C24H21FN4O2S/c1-37-24-12-6-20(7-13-24)26-18-34(22-10-8-21(30)9-11-22)27(31-26)17-28(35)32-14-15-33(29(36)19-32)23-4-3-5-25(16-23)38-2;1-17-28-22-11-13-30(14-12-24(22)34-17)26(32)15-25-29-23(18-3-9-21(33-2)10-4-18)16-31(25)20-7-5-19(27)6-8-20;1-33-19-8-2-16(3-9-19)21-15-31(18-6-4-17(26)5-7-18)23(28-21)14-24(32)30-12-10-20-22(11-13-30)34-25(27)29-20;1-15-26-21-12-28(14-22(21)32-15)24(30)11-23-27-20(16-3-9-19(31-2)10-4-16)13-29(23)18-7-5-17(25)6-8-18/h3-13,16,18H,14-15,17,19H2,1-2H3;3-10,16H,11-15H2,1-2H3;2-9,15H,10-14H2,1H3,(H2,27,29);3-10,13H,11-12,14H2,1-2H3.

What are the key properties of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]ethanone;4-[2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(4-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-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]ethanone;4-[2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(4-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 1917.22 g/mol, XLogP of 17.17, 22 rotatable bonds, 1 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-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]ethanone;4-[2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(4-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 160658682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).