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

C96H101F4N21O7S3 — CID 159575318

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-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-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-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 159575318) has the molecular formula C96H101F4N21O7S3 and a molecular weight of 1833.20 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-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-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-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-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: 159575318
• Molecular Formula: C96H101F4N21O7S3
• Molecular Weight: 1833.20 g/mol
• Exact Mass: 1831.73
• IUPAC Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-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: COc1ccc(-c2nc(-c3ccc(F)cc3)nn2CC(=O)N2CCc3nc(C)sc3CC2)cc1.COc1ccc(-c2nc(-c3ccc(F)cc3)nn2CC(=O)N2CCc3nc(N)sc3CC2)cc1.Cc1nc2c(o1)CN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)nc1C1CCCCC1)CC2.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)nc1C1CCCCC1)C2
• InChI: InChI=1S/C25H24FN5O2S.C24H23FN6O2S.C24H28FN5O2.C23H26FN5OS/c1-16-27-21-11-13-30(14-12-22(21)34-16)23(32)15-31-25(18-5-9-20(33-2)10-6-18)28-24(29-31)17-3-7-19(26)8-4-17;1-33-18-8-4-16(5-9-18)23-28-22(15-2-6-17(25)7-3-15)29-31(23)14-21(32)30-12-10-19-20(11-13-30)34-24(26)27-19;1-15-12-18(8-9-19(15)25)23-27-24(17-6-4-3-5-7-17)30(28-23)14-22(31)29-11-10-20-21(13-29)32-16(2)26-20;1-14-10-17(8-9-18(14)24)22-26-23(16-6-4-3-5-7-16)29(27-22)13-21(30)28-11-19-20(12-28)31-15(2)25-19/h3-10H,11-15H2,1-2H3;2-9H,10-14H2,1H3,(H2,26,27);8-9,12,17H,3-7,10-11,13-14H2,1-2H3;8-10,16H,3-7,11-13H2,1-2H3
• InChIKey: MIIHHACRSPMLNS-UHFFFAOYSA-N
• XLogP: 16.65
• TPSA: 313.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1833.20
LogP ≤ 5	16.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

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-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-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-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-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 159575318) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-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-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-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-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-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 COc1ccc(-c2nc(-c3ccc(F)cc3)nn2CC(=O)N2CCc3nc(C)sc3CC2)cc1.COc1ccc(-c2nc(-c3ccc(F)cc3)nn2CC(=O)N2CCc3nc(N)sc3CC2)cc1.Cc1nc2c(o1)CN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)nc1C1CCCCC1)CC2.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)nc1C1CCCCC1)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-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-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 MIIHHACRSPMLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2S.C24H23FN6O2S.C24H28FN5O2.C23H26FN5OS/c1-16-27-21-11-13-30(14-12-22(21)34-16)23(32)15-31-25(18-5-9-20(33-2)10-6-18)28-24(29-31)17-3-7-19(26)8-4-17;1-33-18-8-4-16(5-9-18)23-28-22(15-2-6-17(25)7-3-15)29-31(23)14-21(32)30-12-10-19-20(11-13-30)34-24(26)27-19;1-15-12-18(8-9-19(15)25)23-27-24(17-6-4-3-5-7-17)30(28-23)14-22(31)29-11-10-20-21(13-29)32-16(2)26-20;1-14-10-17(8-9-18(14)24)22-26-23(16-6-4-3-5-7-16)29(27-22)13-21(30)28-11-19-20(12-28)31-15(2)25-19/h3-10H,11-15H2,1-2H3;2-9H,10-14H2,1H3,(H2,26,27);8-9,12,17H,3-7,10-11,13-14H2,1-2H3;8-10,16H,3-7,11-13H2,1-2H3.

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-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-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-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-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 1833.20 g/mol, XLogP of 16.65, 18 rotatable bonds, 1 hydrogen bond donors, and 27 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-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-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 159575318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).