1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[2-(methylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-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

C101H123F3N18O5S4 — CID 161146699

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[2-(methylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-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-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[2-(methylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-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 161146699) has the molecular formula C101H123F3N18O5S4 and a molecular weight of 1854.48 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-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[2-(methylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-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-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[2-(methylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-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: 161146699
• Molecular Formula: C101H123F3N18O5S4
• Molecular Weight: 1854.48 g/mol
• Exact Mass: 1852.88
• IUPAC Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[2-(methylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-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: CNc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1C1CCCCC1)CC2.COc1ccc(-c2cc(C(C)C)n(CC(=O)N3CCc4nc(C)sc4CC3)n2)cc1C.Cc1cc(-c2cc(C3CCCCC3)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1C1CCCCC1)CC2
• InChI: InChI=1S/C26H32FN5OS.C26H31FN4OS.C25H30FN5OS.C24H30N4O2S/c1-17-14-19(8-9-20(17)27)22-15-23(18-6-4-3-5-7-18)32(30-22)16-25(33)31-12-10-21-24(11-13-31)34-26(28-2)29-21;1-17-14-20(8-9-21(17)27)23-15-24(19-6-4-3-5-7-19)31(29-23)16-26(32)30-12-10-22-25(11-13-30)33-18(2)28-22;1-16-13-18(7-8-19(16)26)21-14-22(17-5-3-2-4-6-17)31(29-21)15-24(32)30-11-9-20-23(10-12-30)33-25(27)28-20;1-15(2)21-13-20(18-6-7-22(30-5)16(3)12-18)26-28(21)14-24(29)27-10-8-19-23(9-11-27)31-17(4)25-19/h8-9,14-15,18H,3-7,10-13,16H2,1-2H3,(H,28,29);8-9,14-15,19H,3-7,10-13,16H2,1-2H3;7-8,13-14,17H,2-6,9-12,15H2,1H3,(H2,27,28);6-7,12-13,15H,8-11,14H2,1-5H3
• InChIKey: UODLVVXJFTUEJK-UHFFFAOYSA-N
• XLogP: 19.70
• TPSA: 251.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1854.48
LogP ≤ 5	19.70
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-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[2-(methylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-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-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[2-(methylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-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 161146699) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[2-(methylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-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-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[2-(methylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-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-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[2-(methylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-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 CNc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1C1CCCCC1)CC2.COc1ccc(-c2cc(C(C)C)n(CC(=O)N3CCc4nc(C)sc4CC3)n2)cc1C.Cc1cc(-c2cc(C3CCCCC3)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1C1CCCCC1)CC2.

What is the InChIKey of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[2-(methylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-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 UODLVVXJFTUEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5OS.C26H31FN4OS.C25H30FN5OS.C24H30N4O2S/c1-17-14-19(8-9-20(17)27)22-15-23(18-6-4-3-5-7-18)32(30-22)16-25(33)31-12-10-21-24(11-13-31)34-26(28-2)29-21;1-17-14-20(8-9-21(17)27)23-15-24(19-6-4-3-5-7-19)31(29-23)16-26(32)30-12-10-22-25(11-13-30)33-18(2)28-22;1-16-13-18(7-8-19(16)26)21-14-22(17-5-3-2-4-6-17)31(29-21)15-24(32)30-11-9-20-23(10-12-30)33-25(27)28-20;1-15(2)21-13-20(18-6-7-22(30-5)16(3)12-18)26-28(21)14-24(29)27-10-8-19-23(9-11-27)31-17(4)25-19/h8-9,14-15,18H,3-7,10-13,16H2,1-2H3,(H,28,29);8-9,14-15,19H,3-7,10-13,16H2,1-2H3;7-8,13-14,17H,2-6,9-12,15H2,1H3,(H2,27,28);6-7,12-13,15H,8-11,14H2,1-5H3.

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-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[2-(methylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-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-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[2-(methylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-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 1854.48 g/mol, XLogP of 19.70, 18 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-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[2-(methylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-methoxy-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 161146699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).