1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3,4-dimethylphenyl)-5-ethylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone

C90H104F3N19O5S3 — CID 158077689

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3,4-dimethylphenyl)-5-ethylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-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-[3-(3,4-dimethylphenyl)-5-ethylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (PubChem CID 158077689) has the molecular formula C90H104F3N19O5S3 and a molecular weight of 1685.14 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-(3,4-dimethylphenyl)-5-ethylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-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-[3-(3,4-dimethylphenyl)-5-ethylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
• PubChem CID: 158077689
• Molecular Formula: C90H104F3N19O5S3
• Molecular Weight: 1685.14 g/mol
• Exact Mass: 1683.76
• IUPAC Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3,4-dimethylphenyl)-5-ethylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
• SMILES: CC(C)c1cc(-c2ccc(F)cc2)nn1CC(=O)N1CCc2nc(N)sc2CC1.CCCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CC=C(c2ncc(OC)cn2)CC1.CCc1cc(-c2ccc(C)c(C)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)cc1C(C)C)CC2
• InChI: InChI=1S/C25H28FN5O2.C22H25FN4OS.C22H27N5OS.C21H24FN5OS/c1-4-5-20-13-23(19-6-7-22(26)17(2)12-19)29-31(20)16-24(32)30-10-8-18(9-11-30)25-27-14-21(33-3)15-28-25;1-14(2)20-12-19(16-4-6-17(23)7-5-16)25-27(20)13-22(28)26-10-8-18-21(9-11-26)29-15(3)24-18;1-4-17-12-19(16-6-5-14(2)15(3)11-16)25-27(17)13-21(28)26-9-7-18-20(8-10-26)29-22(23)24-18;1-13(2)18-11-17(14-3-5-15(22)6-4-14)25-27(18)12-20(28)26-9-7-16-19(8-10-26)29-21(23)24-16/h6-8,12-15H,4-5,9-11,16H2,1-3H3;4-7,12,14H,8-11,13H2,1-3H3;5-6,11-12H,4,7-10,13H2,1-3H3,(H2,23,24);3-6,11,13H,7-10,12H2,1-2H3,(H2,23,24)
• InChIKey: FMONECSCSMDIIG-UHFFFAOYSA-N
• XLogP: 15.14
• TPSA: 278.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1685.14
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	2
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-[3-(3,4-dimethylphenyl)-5-ethylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-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-[3-(3,4-dimethylphenyl)-5-ethylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (CID 158077689) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3,4-dimethylphenyl)-5-ethylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-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-[3-(3,4-dimethylphenyl)-5-ethylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-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-[3-(3,4-dimethylphenyl)-5-ethylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is CC(C)c1cc(-c2ccc(F)cc2)nn1CC(=O)N1CCc2nc(N)sc2CC1.CCCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CC=C(c2ncc(OC)cn2)CC1.CCc1cc(-c2ccc(C)c(C)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)cc1C(C)C)CC2.

What is the InChIKey of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3,4-dimethylphenyl)-5-ethylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?

The InChIKey is FMONECSCSMDIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2.C22H25FN4OS.C22H27N5OS.C21H24FN5OS/c1-4-5-20-13-23(19-6-7-22(26)17(2)12-19)29-31(20)16-24(32)30-10-8-18(9-11-30)25-27-14-21(33-3)15-28-25;1-14(2)20-12-19(16-4-6-17(23)7-5-16)25-27(20)13-22(28)26-10-8-18-21(9-11-26)29-15(3)24-18;1-4-17-12-19(16-6-5-14(2)15(3)11-16)25-27(17)13-21(28)26-9-7-18-20(8-10-26)29-22(23)24-18;1-13(2)18-11-17(14-3-5-15(22)6-4-14)25-27(18)12-20(28)26-9-7-16-19(8-10-26)29-21(23)24-16/h6-8,12-15H,4-5,9-11,16H2,1-3H3;4-7,12,14H,8-11,13H2,1-3H3;5-6,11-12H,4,7-10,13H2,1-3H3,(H2,23,24);3-6,11,13H,7-10,12H2,1-2H3,(H2,23,24).

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-(3,4-dimethylphenyl)-5-ethylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-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-[3-(3,4-dimethylphenyl)-5-ethylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone has a molecular weight of 1685.14 g/mol, XLogP of 15.14, 19 rotatable bonds, 2 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-[3-(3,4-dimethylphenyl)-5-ethylpyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluorophenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is sourced from PubChem (CID 158077689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).