1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone

C100H108F5N23O7S3 — CID 159039312

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-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-methylphenyl)-5-methylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (PubChem CID 159039312) has the molecular formula C100H108F5N23O7S3 and a molecular weight of 1935.31 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-methylphenyl)-5-methylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-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-methylphenyl)-5-methylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
• PubChem CID: 159039312
• Molecular Formula: C100H108F5N23O7S3
• Molecular Weight: 1935.31 g/mol
• Exact Mass: 1933.79
• IUPAC Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
• SMILES: Cc1cc(-c2cc(C)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F.Cc1nc2c(o1)CN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1C)CC2.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1C)CC2.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1C)C2.Cc1nnc(N2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3C)CC2)o1
• InChI: InChI=1S/C21H23FN4OS.C20H23FN6O2.C20H22FN5OS.C20H21FN4O2.C19H19FN4OS/c1-13-10-16(4-5-17(13)22)19-11-14(2)26(24-19)12-21(27)25-8-6-18-20(7-9-25)28-15(3)23-18;1-13-10-16(4-5-17(13)21)18-11-14(2)27(24-18)12-19(28)25-6-8-26(9-7-25)20-23-22-15(3)29-20;1-12-9-14(3-4-15(12)21)17-10-13(2)26(24-17)11-19(27)25-7-5-16-18(6-8-25)28-20(22)23-16;1-12-8-15(4-5-16(12)21)18-9-13(2)25(23-18)11-20(26)24-7-6-17-19(10-24)27-14(3)22-17;1-11-6-14(4-5-15(11)20)16-7-12(2)24(22-16)10-19(25)23-8-17-18(9-23)26-13(3)21-17/h4-5,10-11H,6-9,12H2,1-3H3;4-5,10-11H,6-9,12H2,1-3H3;3-4,9-10H,5-8,11H2,1-2H3,(H2,22,23);4-5,8-9H,6-7,10-11H2,1-3H3;4-7H,8-10H2,1-3H3
• InChIKey: JVVVNFONNCCPQT-UHFFFAOYSA-N
• XLogP: 15.82
• TPSA: 323.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1935.31
LogP ≤ 5	15.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

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-methylphenyl)-5-methylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-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-methylphenyl)-5-methylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (CID 159039312) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-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-methylphenyl)-5-methylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-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-methylphenyl)-5-methylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is Cc1cc(-c2cc(C)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F.Cc1nc2c(o1)CN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1C)CC2.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1C)CC2.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1C)C2.Cc1nnc(N2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3C)CC2)o1.

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-methylphenyl)-5-methylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?

The InChIKey is JVVVNFONNCCPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4OS.C20H23FN6O2.C20H22FN5OS.C20H21FN4O2.C19H19FN4OS/c1-13-10-16(4-5-17(13)22)19-11-14(2)26(24-19)12-21(27)25-8-6-18-20(7-9-25)28-15(3)23-18;1-13-10-16(4-5-17(13)21)18-11-14(2)27(24-18)12-19(28)25-6-8-26(9-7-25)20-23-22-15(3)29-20;1-12-9-14(3-4-15(12)21)17-10-13(2)26(24-17)11-19(27)25-7-5-16-18(6-8-25)28-20(22)23-16;1-12-8-15(4-5-16(12)21)18-9-13(2)25(23-18)11-20(26)24-7-6-17-19(10-24)27-14(3)22-17;1-11-6-14(4-5-15(11)20)16-7-12(2)24(22-16)10-19(25)23-8-17-18(9-23)26-13(3)21-17/h4-5,10-11H,6-9,12H2,1-3H3;4-5,10-11H,6-9,12H2,1-3H3;3-4,9-10H,5-8,11H2,1-2H3,(H2,22,23);4-5,8-9H,6-7,10-11H2,1-3H3;4-7H,8-10H2,1-3H3.

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-methylphenyl)-5-methylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-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-methylphenyl)-5-methylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-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 1935.31 g/mol, XLogP of 15.82, 16 rotatable bonds, 1 hydrogen bond donors, and 28 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-methylphenyl)-5-methylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-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 159039312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).