1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone

C97H92F4N22O5S3 — CID 159865236

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-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-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (PubChem CID 159865236) has the molecular formula C97H92F4N22O5S3 and a molecular weight of 1818.14 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-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-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-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
• PubChem CID: 159865236
• Molecular Formula: C97H92F4N22O5S3
• Molecular Weight: 1818.14 g/mol
• Exact Mass: 1816.67
• IUPAC Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
• SMILES: Cc1nc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)n3)cc1-c1ccccc1)CC2.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(F)c(C)n3)cc1-c1ccccc1)C2.Cc1noc(N2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3-c3ccccc3)CC2)n1
• InChI: InChI=1S/C25H25FN6O2.C25H24FN5OS.C24H23FN6OS.C23H20FN5OS/c1-17-14-20(8-9-21(17)26)22-15-23(19-6-4-3-5-7-19)32(28-22)16-24(33)30-10-12-31(13-11-30)25-27-18(2)29-34-25;1-16-19(26)8-9-20(27-16)22-14-23(18-6-4-3-5-7-18)31(29-22)15-25(32)30-12-10-21-24(11-13-30)33-17(2)28-21;1-15-17(25)7-8-18(27-15)20-13-21(16-5-3-2-4-6-16)31(29-20)14-23(32)30-11-9-19-22(10-12-30)33-24(26)28-19;1-14-17(24)8-9-18(25-14)19-10-21(16-6-4-3-5-7-16)29(27-19)13-23(30)28-11-20-22(12-28)31-15(2)26-20/h3-9,14-15H,10-13,16H2,1-2H3;3-9,14H,10-13,15H2,1-2H3;2-8,13H,9-12,14H2,1H3,(H2,26,28);3-10H,11-13H2,1-2H3
• InChIKey: NRQNEAPKPKOGAS-UHFFFAOYSA-N
• XLogP: 16.25
• TPSA: 298.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1818.14
LogP ≤ 5	16.25
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-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-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-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (CID 159865236) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-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-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-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-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is Cc1nc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)n3)cc1-c1ccccc1)CC2.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(F)c(C)n3)cc1-c1ccccc1)C2.Cc1noc(N2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3-c3ccccc3)CC2)n1.

What is the InChIKey of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?

The InChIKey is NRQNEAPKPKOGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2.C25H24FN5OS.C24H23FN6OS.C23H20FN5OS/c1-17-14-20(8-9-21(17)26)22-15-23(19-6-4-3-5-7-19)32(28-22)16-24(33)30-10-12-31(13-11-30)25-27-18(2)29-34-25;1-16-19(26)8-9-20(27-16)22-14-23(18-6-4-3-5-7-18)31(29-22)15-25(32)30-12-10-21-24(11-13-30)33-17(2)28-21;1-15-17(25)7-8-18(27-15)20-13-21(16-5-3-2-4-6-16)31(29-20)14-23(32)30-11-9-19-22(10-12-30)33-24(26)28-19;1-14-17(24)8-9-18(25-14)19-10-21(16-6-4-3-5-7-16)29(27-19)13-23(30)28-11-20-22(12-28)31-15(2)26-20/h3-9,14-15H,10-13,16H2,1-2H3;3-9,14H,10-13,15H2,1-2H3;2-8,13H,9-12,14H2,1H3,(H2,26,28);3-10H,11-13H2,1-2H3.

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-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-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-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-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 1818.14 g/mol, XLogP of 16.25, 17 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-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(5-fluoro-6-methyl-2-pyridinyl)-5-phenylpyrazol-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 159865236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).