1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-benzyl-4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]piperazin-2-one;4-[2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone

C121H134F3N21O10S2 — CID 158501124

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-benzyl-4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]piperazin-2-one;4-[2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-benzyl-4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]piperazin-2-one;4-[2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-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 158501124) has the molecular formula C121H134F3N21O10S2 and a molecular weight of 2163.67 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-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-benzyl-4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]piperazin-2-one;4-[2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-benzyl-4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]piperazin-2-one;4-[2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-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: 158501124
• Molecular Formula: C121H134F3N21O10S2
• Molecular Weight: 2163.67 g/mol
• Exact Mass: 2162.00
• IUPAC Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-benzyl-4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]piperazin-2-one;4-[2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-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: CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(C)oc2CC1.CCc1cccc(-c2cc(CC)n(CC(=O)N3CCN(c4cccc(OC)c4)C(=O)C3)n2)c1.COc1cc(-c2cc(C(C)C)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1C(C)C)CC2.O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)N1CCN(Cc2ccccc2)C(=O)C1
• InChI: InChI=1S/C28H26N4O2.C26H30N4O3.C23H27FN4OS.C22H26FN5O2S.C22H25FN4O2/c33-27-20-31(17-16-30(27)19-22-10-4-1-5-11-22)28(34)21-32-26(24-14-8-3-9-15-24)18-25(29-32)23-12-6-2-7-13-23;1-4-19-8-6-9-20(14-19)24-16-21(5-2)30(27-24)18-25(31)28-12-13-29(26(32)17-28)22-10-7-11-23(15-22)33-3;1-14(2)21-12-20(17-5-6-18(24)15(3)11-17)26-28(21)13-23(29)27-9-7-19-22(8-10-27)30-16(4)25-19;1-13(2)18-11-17(14-4-5-15(23)19(10-14)30-3)26-28(18)12-21(29)27-8-6-16-20(7-9-27)31-22(24)25-16;1-4-17-12-20(16-5-6-18(23)14(2)11-16)25-27(17)13-22(28)26-9-7-19-21(8-10-26)29-15(3)24-19/h1-15,18H,16-17,19-21H2;6-11,14-16H,4-5,12-13,17-18H2,1-3H3;5-6,11-12,14H,7-10,13H2,1-4H3;4-5,10-11,13H,6-9,12H2,1-3H3,(H2,24,25);5-6,11-12H,4,7-10,13H2,1-3H3
• InChIKey: HJXGGNLKECYPOK-UHFFFAOYSA-N
• XLogP: 19.13
• TPSA: 327.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2163.67
LogP ≤ 5	19.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

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-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-benzyl-4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]piperazin-2-one;4-[2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-benzyl-4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]piperazin-2-one;4-[2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-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 158501124) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-benzyl-4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]piperazin-2-one;4-[2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-benzyl-4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]piperazin-2-one;4-[2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-benzyl-4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]piperazin-2-one;4-[2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-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 CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(C)oc2CC1.CCc1cccc(-c2cc(CC)n(CC(=O)N3CCN(c4cccc(OC)c4)C(=O)C3)n2)c1.COc1cc(-c2cc(C(C)C)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1C(C)C)CC2.O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)N1CCN(Cc2ccccc2)C(=O)C1.

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-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-benzyl-4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]piperazin-2-one;4-[2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-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 HJXGGNLKECYPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2.C26H30N4O3.C23H27FN4OS.C22H26FN5O2S.C22H25FN4O2/c33-27-20-31(17-16-30(27)19-22-10-4-1-5-11-22)28(34)21-32-26(24-14-8-3-9-15-24)18-25(29-32)23-12-6-2-7-13-23;1-4-19-8-6-9-20(14-19)24-16-21(5-2)30(27-24)18-25(31)28-12-13-29(26(32)17-28)22-10-7-11-23(15-22)33-3;1-14(2)21-12-20(17-5-6-18(24)15(3)11-17)26-28(21)13-23(29)27-9-7-19-22(8-10-27)30-16(4)25-19;1-13(2)18-11-17(14-4-5-15(23)19(10-14)30-3)26-28(18)12-21(29)27-8-6-16-20(7-9-27)31-22(24)25-16;1-4-17-12-20(16-5-6-18(23)14(2)11-16)25-27(17)13-22(28)26-9-7-19-21(8-10-26)29-15(3)24-19/h1-15,18H,16-17,19-21H2;6-11,14-16H,4-5,12-13,17-18H2,1-3H3;5-6,11-12,14H,7-10,13H2,1-4H3;4-5,10-11,13H,6-9,12H2,1-3H3,(H2,24,25);5-6,11-12H,4,7-10,13H2,1-3H3.

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-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-benzyl-4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]piperazin-2-one;4-[2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-benzyl-4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]piperazin-2-one;4-[2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-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 2163.67 g/mol, XLogP of 19.13, 26 rotatable bonds, 1 hydrogen bond donors, and 26 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-fluoro-3-methoxyphenyl)-5-propan-2-ylpyrazol-1-yl]ethanone;1-benzyl-4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]piperazin-2-one;4-[2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-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 158501124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).