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

C92H89F7N24O4S4 — CID 159978576

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-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-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-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-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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 159978576) has the molecular formula C92H89F7N24O4S4 and a molecular weight of 1856.14 g/mol. Its IUPAC name is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-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-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-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-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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: 159978576
• Molecular Formula: C92H89F7N24O4S4
• Molecular Weight: 1856.14 g/mol
• Exact Mass: 1854.63
• IUPAC Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-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-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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: Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)nc1CCC(C)C)CC2.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cn1)CC2.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cn3)nc1-c1ccc(F)cc1)CC2.Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cn3)nc1-c1ccc(F)cc1)CC2
• InChI: InChI=1S/C24H30FN5OS.2C23H20F2N6OS.C22H19F2N7OS/c1-15(2)5-8-22-27-24(18-6-7-19(25)16(3)13-18)28-30(22)14-23(31)29-11-9-20-21(10-12-29)32-17(4)26-20;1-14-27-18-8-10-30(11-9-20(18)33-14)21(32)13-31-23(15-2-4-16(24)5-3-15)28-22(29-31)19-7-6-17(25)12-26-19;1-14-27-18-8-10-30(11-9-20(18)33-14)21(32)13-31-23(19-7-6-17(25)12-26-19)28-22(29-31)15-2-4-16(24)5-3-15;23-14-3-1-13(2-4-14)21-28-20(17-6-5-15(24)11-26-17)29-31(21)12-19(32)30-9-7-16-18(8-10-30)33-22(25)27-16/h6-7,13,15H,5,8-12,14H2,1-4H3;2*2-7,12H,8-11,13H2,1H3;1-6,11H,7-10,12H2,(H2,25,27)
• InChIKey: OFLYAVHQPMKNFP-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 320.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1856.14
LogP ≤ 5	14.68
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-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-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-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-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-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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 159978576) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-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-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-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-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-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-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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 Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)nc1CCC(C)C)CC2.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cn1)CC2.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cn3)nc1-c1ccc(F)cc1)CC2.Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cn3)nc1-c1ccc(F)cc1)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-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-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-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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 OFLYAVHQPMKNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5OS.2C23H20F2N6OS.C22H19F2N7OS/c1-15(2)5-8-22-27-24(18-6-7-19(25)16(3)13-18)28-30(22)14-23(31)29-11-9-20-21(10-12-29)32-17(4)26-20;1-14-27-18-8-10-30(11-9-20(18)33-14)21(32)13-31-23(15-2-4-16(24)5-3-15)28-22(29-31)19-7-6-17(25)12-26-19;1-14-27-18-8-10-30(11-9-20(18)33-14)21(32)13-31-23(19-7-6-17(25)12-26-19)28-22(29-31)15-2-4-16(24)5-3-15;23-14-3-1-13(2-4-14)21-28-20(17-6-5-15(24)11-26-17)29-31(21)12-19(32)30-9-7-16-18(8-10-30)33-22(25)27-16/h6-7,13,15H,5,8-12,14H2,1-4H3;2*2-7,12H,8-11,13H2,1H3;1-6,11H,7-10,12H2,(H2,25,27).

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-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-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-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-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-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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 1856.14 g/mol, XLogP of 14.68, 18 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-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-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-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)-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 159978576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).