1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;N-[6-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone;methyl 3-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate

C115H127F5N20O8S3 — CID 160609734

About 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;N-[6-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone;methyl 3-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate

1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;N-[6-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone;methyl 3-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate (PubChem CID 160609734) has the molecular formula C115H127F5N20O8S3 and a molecular weight of 2108.60 g/mol. Its IUPAC name is 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;N-[6-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone;methyl 3-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate.

Molecular Properties

• Compound Name: 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;N-[6-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone;methyl 3-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
• PubChem CID: 160609734
• Molecular Formula: C115H127F5N20O8S3
• Molecular Weight: 2108.60 g/mol
• Exact Mass: 2106.92
• IUPAC Name: 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;N-[6-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone;methyl 3-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
• SMILES: CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2ccc(C(=O)OC)cc2CC1.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2ccc(N)cc2CC1.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2ccsc2CC1.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(N)sc2C1.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(NC(C)=O)sc2CC1
• InChI: InChI=1S/C26H28FN3O3.C24H27FN4O.C23H26FN5O2S.C22H24FN3OS.C20H22FN5OS/c1-4-22-15-24(20-7-8-23(27)17(2)13-20)28-30(22)16-25(31)29-11-9-18-5-6-21(26(32)33-3)14-19(18)10-12-29;1-3-21-14-23(19-5-7-22(25)16(2)12-19)27-29(21)15-24(30)28-10-8-17-4-6-20(26)13-18(17)9-11-28;1-4-17-12-20(16-5-6-18(24)14(2)11-16)27-29(17)13-22(31)28-9-7-19-21(8-10-28)32-23(26-19)25-15(3)30;1-3-18-13-20(17-4-5-19(23)15(2)12-17)24-26(18)14-22(27)25-9-6-16-8-11-28-21(16)7-10-25;1-3-14-9-17(13-4-5-15(21)12(2)8-13)24-26(14)11-19(27)25-7-6-16-18(10-25)28-20(22)23-16/h5-8,13-15H,4,9-12,16H2,1-3H3;4-7,12-14H,3,8-11,15,26H2,1-2H3;5-6,11-12H,4,7-10,13H2,1-3H3,(H,25,26,30);4-5,8,11-13H,3,6-7,9-10,14H2,1-2H3;4-5,8-9H,3,6-7,10-11H2,1-2H3,(H2,22,23)
• InChIKey: RFIWISYJGGYKMR-UHFFFAOYSA-N
• XLogP: 18.78
• TPSA: 323.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2108.60
LogP ≤ 5	18.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;N-[6-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone;methyl 3-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate?

The IUPAC name of 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;N-[6-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone;methyl 3-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate (CID 160609734) is 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;N-[6-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone;methyl 3-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate.

What is the SMILES notation for 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;N-[6-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone;methyl 3-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate?

The canonical SMILES for 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;N-[6-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone;methyl 3-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate is CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2ccc(C(=O)OC)cc2CC1.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2ccc(N)cc2CC1.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2ccsc2CC1.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(N)sc2C1.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(NC(C)=O)sc2CC1.

What is the InChIKey of 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;N-[6-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone;methyl 3-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate?

The InChIKey is RFIWISYJGGYKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3.C24H27FN4O.C23H26FN5O2S.C22H24FN3OS.C20H22FN5OS/c1-4-22-15-24(20-7-8-23(27)17(2)13-20)28-30(22)16-25(31)29-11-9-18-5-6-21(26(32)33-3)14-19(18)10-12-29;1-3-21-14-23(19-5-7-22(25)16(2)12-19)27-29(21)15-24(30)28-10-8-17-4-6-20(26)13-18(17)9-11-28;1-4-17-12-20(16-5-6-18(24)14(2)11-16)27-29(17)13-22(31)28-9-7-19-21(8-10-28)32-23(26-19)25-15(3)30;1-3-18-13-20(17-4-5-19(23)15(2)12-17)24-26(18)14-22(27)25-9-6-16-8-11-28-21(16)7-10-25;1-3-14-9-17(13-4-5-15(21)12(2)8-13)24-26(14)11-19(27)25-7-6-16-18(10-25)28-20(22)23-16/h5-8,13-15H,4,9-12,16H2,1-3H3;4-7,12-14H,3,8-11,15,26H2,1-2H3;5-6,11-12H,4,7-10,13H2,1-3H3,(H,25,26,30);4-5,8,11-13H,3,6-7,9-10,14H2,1-2H3;4-5,8-9H,3,6-7,10-11H2,1-2H3,(H2,22,23).

What are the key properties of 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;N-[6-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone;methyl 3-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate?

1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;N-[6-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone;methyl 3-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate has a molecular weight of 2108.60 g/mol, XLogP of 18.78, 22 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;N-[6-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone;methyl 3-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate is sourced from PubChem (CID 160609734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).