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

C90H97F4N17O8S2 — CID 161030366

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]ethanone;4-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;4-[2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluorophenyl)pyrazol-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-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]ethanone;4-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;4-[2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (PubChem CID 161030366) has the molecular formula C90H97F4N17O8S2 and a molecular weight of 1685.00 g/mol. Its IUPAC name is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]ethanone;4-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;4-[2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluorophenyl)pyrazol-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-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]ethanone;4-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;4-[2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
• PubChem CID: 161030366
• Molecular Formula: C90H97F4N17O8S2
• Molecular Weight: 1685.00 g/mol
• Exact Mass: 1683.71
• IUPAC Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]ethanone;4-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;4-[2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluorophenyl)pyrazol-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)N1CCN(c2cccc(OC)c2)C(=O)C1.CCc1cc(-c2ccc(F)cc2)nn1CC(=O)N1CCN(c2cccc(OC)c2)C(=O)C1.CCc1cc(-c2ccc(F)cc2)nn1CC(=O)N1CCc2nc(C)sc2CC1.CCc1cc(-c2ccc(F)cc2)nn1CC(=O)N1CCc2nc(N)sc2CC1
• InChI: InChI=1S/C25H27FN4O3.C24H25FN4O3.C21H23FN4OS.C20H22FN5OS/c1-4-19-14-23(18-8-9-22(26)17(2)12-18)27-30(19)16-24(31)28-10-11-29(25(32)15-28)20-6-5-7-21(13-20)33-3;1-3-19-14-22(17-7-9-18(25)10-8-17)26-29(19)16-23(30)27-11-12-28(24(31)15-27)20-5-4-6-21(13-20)32-2;1-3-17-12-19(15-4-6-16(22)7-5-15)24-26(17)13-21(27)25-10-8-18-20(9-11-25)28-14(2)23-18;1-2-15-11-17(13-3-5-14(21)6-4-13)24-26(15)12-19(27)25-9-7-16-18(8-10-25)28-20(22)23-16/h5-9,12-14H,4,10-11,15-16H2,1-3H3;4-10,13-14H,3,11-12,15-16H2,1-2H3;4-7,12H,3,8-11,13H2,1-2H3;3-6,11H,2,7-10,12H2,1H3,(H2,22,23)
• InChIKey: TZNMNAPYZQYMRC-UHFFFAOYSA-N
• XLogP: 13.14
• TPSA: 263.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1685.00
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

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-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]ethanone;4-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;4-[2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluorophenyl)pyrazol-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-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]ethanone;4-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;4-[2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (CID 161030366) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]ethanone;4-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;4-[2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluorophenyl)pyrazol-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-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]ethanone;4-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;4-[2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluorophenyl)pyrazol-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-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]ethanone;4-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;4-[2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluorophenyl)pyrazol-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)N1CCN(c2cccc(OC)c2)C(=O)C1.CCc1cc(-c2ccc(F)cc2)nn1CC(=O)N1CCN(c2cccc(OC)c2)C(=O)C1.CCc1cc(-c2ccc(F)cc2)nn1CC(=O)N1CCc2nc(C)sc2CC1.CCc1cc(-c2ccc(F)cc2)nn1CC(=O)N1CCc2nc(N)sc2CC1.

What is the InChIKey of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]ethanone;4-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;4-[2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?

The InChIKey is TZNMNAPYZQYMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3.C24H25FN4O3.C21H23FN4OS.C20H22FN5OS/c1-4-19-14-23(18-8-9-22(26)17(2)12-18)27-30(19)16-24(31)28-10-11-29(25(32)15-28)20-6-5-7-21(13-20)33-3;1-3-19-14-22(17-7-9-18(25)10-8-17)26-29(19)16-23(30)27-11-12-28(24(31)15-27)20-5-4-6-21(13-20)32-2;1-3-17-12-19(15-4-6-16(22)7-5-15)24-26(17)13-21(27)25-10-8-18-20(9-11-25)28-14(2)23-18;1-2-15-11-17(13-3-5-14(21)6-4-13)24-26(15)12-19(27)25-9-7-16-18(8-10-25)28-20(22)23-16/h5-9,12-14H,4,10-11,15-16H2,1-3H3;4-10,13-14H,3,11-12,15-16H2,1-2H3;4-7,12H,3,8-11,13H2,1-2H3;3-6,11H,2,7-10,12H2,1H3,(H2,22,23).

What are the key properties of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]ethanone;4-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;4-[2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluorophenyl)pyrazol-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-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]ethanone;4-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;4-[2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluorophenyl)pyrazol-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 1685.00 g/mol, XLogP of 13.14, 20 rotatable bonds, 1 hydrogen bond donors, and 21 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-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]ethanone;4-[2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;4-[2-[5-ethyl-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-ethyl-3-(4-fluorophenyl)pyrazol-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 161030366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).