1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-methoxy-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone

C92H110N16O10S2 — CID 159676409

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-methoxy-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-methoxy-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone (PubChem CID 159676409) has the molecular formula C92H110N16O10S2 and a molecular weight of 1664.13 g/mol. Its IUPAC name is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-methoxy-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-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-[3-(4-methoxy-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone
• PubChem CID: 159676409
• Molecular Formula: C92H110N16O10S2
• Molecular Weight: 1664.13 g/mol
• Exact Mass: 1662.80
• IUPAC Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-methoxy-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone
• SMILES: COc1ccc(-c2cc(C(C)C)n(CC(=O)N3CCc4ccc(OC)cc4CC3)n2)cc1.COc1ccc(-c2cc(C(C)C)n(CC(=O)N3CCc4nc(C)oc4C3)n2)cc1.COc1ccc(-c2cc(C(C)C)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)cc1C.COc1ccc(-c2cc(C(C)C)n(CC(=O)N3Cc4nc(C)sc4C3)n2)cc1
• InChI: InChI=1S/C26H31N3O3.C23H29N5O2S.C22H26N4O3.C21H24N4O2S/c1-18(2)25-16-24(20-6-8-22(31-3)9-7-20)27-29(25)17-26(30)28-13-11-19-5-10-23(32-4)15-21(19)12-14-28;1-14(2)19-12-18(16-5-6-20(30-4)15(3)11-16)26-28(19)13-22(29)27-9-7-17-21(8-10-27)31-23(24)25-17;1-14(2)20-11-19(16-5-7-17(28-4)8-6-16)24-26(20)13-22(27)25-10-9-18-21(12-25)29-15(3)23-18;1-13(2)19-9-17(15-5-7-16(27-4)8-6-15)23-25(19)12-21(26)24-10-18-20(11-24)28-14(3)22-18/h5-10,15-16,18H,11-14,17H2,1-4H3;5-6,11-12,14H,7-10,13H2,1-4H3,(H2,24,25);5-8,11,14H,9-10,12-13H2,1-4H3;5-9,13H,10-12H2,1-4H3
• InChIKey: MUQOAXMTRTZKDL-UHFFFAOYSA-N
• XLogP: 15.53
• TPSA: 276.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1664.13
LogP ≤ 5	15.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

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-[3-(4-methoxy-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-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-[3-(4-methoxy-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone (CID 159676409) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-methoxy-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-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-[3-(4-methoxy-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-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-[3-(4-methoxy-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone is COc1ccc(-c2cc(C(C)C)n(CC(=O)N3CCc4ccc(OC)cc4CC3)n2)cc1.COc1ccc(-c2cc(C(C)C)n(CC(=O)N3CCc4nc(C)oc4C3)n2)cc1.COc1ccc(-c2cc(C(C)C)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)cc1C.COc1ccc(-c2cc(C(C)C)n(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-[3-(4-methoxy-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone?

The InChIKey is MUQOAXMTRTZKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3.C23H29N5O2S.C22H26N4O3.C21H24N4O2S/c1-18(2)25-16-24(20-6-8-22(31-3)9-7-20)27-29(25)17-26(30)28-13-11-19-5-10-23(32-4)15-21(19)12-14-28;1-14(2)19-12-18(16-5-6-20(30-4)15(3)11-16)26-28(19)13-22(29)27-9-7-17-21(8-10-27)31-23(24)25-17;1-14(2)20-11-19(16-5-7-17(28-4)8-6-16)24-26(20)13-22(27)25-10-9-18-21(12-25)29-15(3)23-18;1-13(2)19-9-17(15-5-7-16(27-4)8-6-15)23-25(19)12-21(26)24-10-18-20(11-24)28-14(3)22-18/h5-10,15-16,18H,11-14,17H2,1-4H3;5-6,11-12,14H,7-10,13H2,1-4H3,(H2,24,25);5-8,11,14H,9-10,12-13H2,1-4H3;5-9,13H,10-12H2,1-4H3.

What are the key properties of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-methoxy-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone?

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-methoxy-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone has a molecular weight of 1664.13 g/mol, XLogP of 15.53, 21 rotatable bonds, 1 hydrogen bond donors, and 24 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-[3-(4-methoxy-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone is sourced from PubChem (CID 159676409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).