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

C92H114F4N22O4S4 — CID 159738800

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-(3-methylbutyl)-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-pentyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylbutyl)-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-pentyl-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-(3-methylbutyl)-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-pentyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylbutyl)-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-pentyl-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 159738800) has the molecular formula C92H114F4N22O4S4 and a molecular weight of 1796.33 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-(3-methylbutyl)-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-pentyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylbutyl)-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-pentyl-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-(3-methylbutyl)-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-pentyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylbutyl)-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-pentyl-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: 159738800
• Molecular Formula: C92H114F4N22O4S4
• Molecular Weight: 1796.33 g/mol
• Exact Mass: 1794.82
• 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-(3-methylbutyl)-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-pentyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylbutyl)-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-pentyl-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: CCCCCc1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(C)sc2CC1.CCCCCc1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.Cc1cc(-c2nc(CCC(C)C)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)nc1CCC(C)C)C2
• InChI: InChI=1S/C24H30FN5OS.2C23H29FN6OS.C22H26FN5OS/c1-4-5-6-7-22-27-24(18-8-9-19(25)16(2)14-18)28-30(22)15-23(31)29-12-10-20-21(11-13-29)32-17(3)26-20;1-14(2)4-7-20-27-22(16-5-6-17(24)15(3)12-16)28-30(20)13-21(31)29-10-8-18-19(9-11-29)32-23(25)26-18;1-3-4-5-6-20-27-22(16-7-8-17(24)15(2)13-16)28-30(20)14-21(31)29-11-9-18-19(10-12-29)32-23(25)26-18;1-13(2)5-8-20-25-22(16-6-7-17(23)14(3)9-16)26-28(20)12-21(29)27-10-18-19(11-27)30-15(4)24-18/h8-9,14H,4-7,10-13,15H2,1-3H3;5-6,12,14H,4,7-11,13H2,1-3H3,(H2,25,26);7-8,13H,3-6,9-12,14H2,1-2H3,(H2,25,26);6-7,9,13H,5,8,10-12H2,1-4H3
• InChIKey: NCEIHLFYYIJCQC-UHFFFAOYSA-N
• XLogP: 16.24
• TPSA: 307.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1796.33
LogP ≤ 5	16.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-(3-methylbutyl)-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-pentyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylbutyl)-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-pentyl-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-(3-methylbutyl)-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-pentyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylbutyl)-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-pentyl-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 159738800) 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-(3-methylbutyl)-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-pentyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylbutyl)-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-pentyl-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-(3-methylbutyl)-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-pentyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylbutyl)-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-pentyl-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-(3-methylbutyl)-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-pentyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylbutyl)-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-pentyl-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 CCCCCc1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(C)sc2CC1.CCCCCc1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.Cc1cc(-c2nc(CCC(C)C)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)nc1CCC(C)C)C2.

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-(3-methylbutyl)-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-pentyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylbutyl)-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-pentyl-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 NCEIHLFYYIJCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5OS.2C23H29FN6OS.C22H26FN5OS/c1-4-5-6-7-22-27-24(18-8-9-19(25)16(2)14-18)28-30(22)15-23(31)29-12-10-20-21(11-13-29)32-17(3)26-20;1-14(2)4-7-20-27-22(16-5-6-17(24)15(3)12-16)28-30(20)13-21(31)29-10-8-18-19(9-11-29)32-23(25)26-18;1-3-4-5-6-20-27-22(16-7-8-17(24)15(2)13-16)28-30(20)14-21(31)29-11-9-18-19(10-12-29)32-23(25)26-18;1-13(2)5-8-20-25-22(16-6-7-17(23)14(3)9-16)26-28(20)12-21(29)27-10-18-19(11-27)30-15(4)24-18/h8-9,14H,4-7,10-13,15H2,1-3H3;5-6,12,14H,4,7-11,13H2,1-3H3,(H2,25,26);7-8,13H,3-6,9-12,14H2,1-2H3,(H2,25,26);6-7,9,13H,5,8,10-12H2,1-4H3.

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-(3-methylbutyl)-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-pentyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylbutyl)-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-pentyl-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-(3-methylbutyl)-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-pentyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylbutyl)-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-pentyl-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 1796.33 g/mol, XLogP of 16.24, 26 rotatable bonds, 2 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-(4-fluoro-3-methylphenyl)-5-(3-methylbutyl)-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-pentyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylbutyl)-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-pentyl-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 159738800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).