1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-yl-1,2,4-triazol-1-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-propyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-yl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone

C106H124F5N27O5S5 — CID 160613462

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-propan-2-yl-1,2,4-triazol-1-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-propyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-yl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-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-propan-2-yl-1,2,4-triazol-1-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-propyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-yl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (PubChem CID 160613462) has the molecular formula C106H124F5N27O5S5 and a molecular weight of 2111.67 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-methylphenyl)-5-propan-2-yl-1,2,4-triazol-1-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-propyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-yl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-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-propan-2-yl-1,2,4-triazol-1-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-propyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-yl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
• PubChem CID: 160613462
• Molecular Formula: C106H124F5N27O5S5
• Molecular Weight: 2111.67 g/mol
• Exact Mass: 2109.88
• 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-propan-2-yl-1,2,4-triazol-1-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-propyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-yl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
• SMILES: CCCc1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(C)sc2CC1.CCCc1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.CCCc1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1Cc2nc(C)sc2C1.Cc1cc(-c2nc(C(C)C)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)nc1C(C)C)CC2
• InChI: InChI=1S/2C22H26FN5OS.2C21H25FN6OS.C20H22FN5OS/c1-13(2)22-25-21(16-5-6-17(23)14(3)11-16)26-28(22)12-20(29)27-9-7-18-19(8-10-27)30-15(4)24-18;1-4-5-20-25-22(16-6-7-17(23)14(2)12-16)26-28(20)13-21(29)27-10-8-18-19(9-11-27)30-15(3)24-18;1-12(2)20-25-19(14-4-5-15(22)13(3)10-14)26-28(20)11-18(29)27-8-6-16-17(7-9-27)30-21(23)24-16;1-3-4-18-25-20(14-5-6-15(22)13(2)11-14)26-28(18)12-19(29)27-9-7-16-17(8-10-27)30-21(23)24-16;1-4-5-18-23-20(14-6-7-15(21)12(2)8-14)24-26(18)11-19(27)25-9-16-17(10-25)28-13(3)22-16/h5-6,11,13H,7-10,12H2,1-4H3;6-7,12H,4-5,8-11,13H2,1-3H3;4-5,10,12H,6-9,11H2,1-3H3,(H2,23,24);5-6,11H,3-4,7-10,12H2,1-2H3,(H2,23,24);6-8H,4-5,9-11H2,1-3H3
• InChIKey: RFTVLZBJXZZZMC-UHFFFAOYSA-N
• XLogP: 17.49
• TPSA: 371.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2111.67
LogP ≤ 5	17.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

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-propan-2-yl-1,2,4-triazol-1-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-propyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-yl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-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-propan-2-yl-1,2,4-triazol-1-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-propyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-yl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (CID 160613462) 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-propan-2-yl-1,2,4-triazol-1-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-propyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-yl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-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-propan-2-yl-1,2,4-triazol-1-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-propyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-yl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-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-propan-2-yl-1,2,4-triazol-1-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-propyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-yl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is CCCc1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(C)sc2CC1.CCCc1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.CCCc1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1Cc2nc(C)sc2C1.Cc1cc(-c2nc(C(C)C)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)nc1C(C)C)CC2.

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-propan-2-yl-1,2,4-triazol-1-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-propyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-yl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?

The InChIKey is RFTVLZBJXZZZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H26FN5OS.2C21H25FN6OS.C20H22FN5OS/c1-13(2)22-25-21(16-5-6-17(23)14(3)11-16)26-28(22)12-20(29)27-9-7-18-19(8-10-27)30-15(4)24-18;1-4-5-20-25-22(16-6-7-17(23)14(2)12-16)26-28(20)13-21(29)27-10-8-18-19(9-11-27)30-15(3)24-18;1-12(2)20-25-19(14-4-5-15(22)13(3)10-14)26-28(20)11-18(29)27-8-6-16-17(7-9-27)30-21(23)24-16;1-3-4-18-25-20(14-5-6-15(22)13(2)11-14)26-28(18)12-19(29)27-9-7-16-17(8-10-27)30-21(23)24-16;1-4-5-18-23-20(14-6-7-15(21)12(2)8-14)24-26(18)11-19(27)25-9-16-17(10-25)28-13(3)22-16/h5-6,11,13H,7-10,12H2,1-4H3;6-7,12H,4-5,8-11,13H2,1-3H3;4-5,10,12H,6-9,11H2,1-3H3,(H2,23,24);5-6,11H,3-4,7-10,12H2,1-2H3,(H2,23,24);6-8H,4-5,9-11H2,1-3H3.

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-propan-2-yl-1,2,4-triazol-1-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-propyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-yl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-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-propan-2-yl-1,2,4-triazol-1-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-propyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-yl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-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 2111.67 g/mol, XLogP of 17.49, 23 rotatable bonds, 2 hydrogen bond donors, and 32 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-propan-2-yl-1,2,4-triazol-1-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-propyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-yl-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazol-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 160613462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).