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

C94H90N22O8S3 — CID 157234457

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

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-(3,5-diphenyl-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-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone (PubChem CID 157234457) has the molecular formula C94H90N22O8S3 and a molecular weight of 1752.10 g/mol. Its IUPAC name is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-(3,5-diphenyl-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-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone.

Molecular Properties

• Compound Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-(3,5-diphenyl-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-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone
• PubChem CID: 157234457
• Molecular Formula: C94H90N22O8S3
• Molecular Weight: 1752.10 g/mol
• Exact Mass: 1750.65
• IUPAC Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-(3,5-diphenyl-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-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone
• SMILES: COc1ccc(-c2nc(-c3ccccc3)n(CC(=O)N3CCc4nc(C)oc4C3)n2)cc1.COc1ccc(-c2nc(-c3ccccc3)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)cc1.COc1ccc(-c2nc(-c3ccccc3)n(CC(=O)N3Cc4nc(C)sc4C3)n2)cc1.Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccccc3)nc1-c1ccccc1)CC2
• InChI: InChI=1S/C24H24N6O2S.C24H23N5O3.C23H22N6OS.C23H21N5O2S/c1-32-18-9-7-16(8-10-18)22-27-23(17-5-3-2-4-6-17)30(28-22)15-21(31)29-13-11-19-20(12-14-29)33-24(25)26-19;1-16-25-20-12-13-28(14-21(20)32-16)22(30)15-29-24(18-6-4-3-5-7-18)26-23(27-29)17-8-10-19(31-2)11-9-17;24-23-25-18-11-13-28(14-12-19(18)31-23)20(30)15-29-22(17-9-5-2-6-10-17)26-21(27-29)16-7-3-1-4-8-16;1-15-24-19-12-27(13-20(19)31-15)21(29)14-28-23(17-6-4-3-5-7-17)25-22(26-28)16-8-10-18(30-2)11-9-16/h2-10H,11-15H2,1H3,(H2,25,26);3-11H,12-15H2,1-2H3;1-10H,11-15H2,(H2,24,25);3-11H,12-14H2,1-2H3
• InChIKey: AULYRFQBKXBEEI-UHFFFAOYSA-N
• XLogP: 14.00
• TPSA: 348.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 19
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1752.10
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

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-(3,5-diphenyl-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-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone?

The IUPAC name of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-(3,5-diphenyl-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-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone (CID 157234457) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-(3,5-diphenyl-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-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-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-(3,5-diphenyl-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-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone?

The canonical SMILES for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-(3,5-diphenyl-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-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone is COc1ccc(-c2nc(-c3ccccc3)n(CC(=O)N3CCc4nc(C)oc4C3)n2)cc1.COc1ccc(-c2nc(-c3ccccc3)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)cc1.COc1ccc(-c2nc(-c3ccccc3)n(CC(=O)N3Cc4nc(C)sc4C3)n2)cc1.Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccccc3)nc1-c1ccccc1)CC2.

What is the InChIKey of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-(3,5-diphenyl-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-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone?

The InChIKey is AULYRFQBKXBEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S.C24H23N5O3.C23H22N6OS.C23H21N5O2S/c1-32-18-9-7-16(8-10-18)22-27-23(17-5-3-2-4-6-17)30(28-22)15-21(31)29-13-11-19-20(12-14-29)33-24(25)26-19;1-16-25-20-12-13-28(14-21(20)32-16)22(30)15-29-24(18-6-4-3-5-7-18)26-23(27-29)17-8-10-19(31-2)11-9-17;24-23-25-18-11-13-28(14-12-19(18)31-23)20(30)15-29-22(17-9-5-2-6-10-17)26-21(27-29)16-7-3-1-4-8-16;1-15-24-19-12-27(13-20(19)31-15)21(29)14-28-23(17-6-4-3-5-7-17)25-22(26-28)16-8-10-18(30-2)11-9-16/h2-10H,11-15H2,1H3,(H2,25,26);3-11H,12-15H2,1-2H3;1-10H,11-15H2,(H2,24,25);3-11H,12-14H2,1-2H3.

What are the key properties of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-(3,5-diphenyl-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-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone?

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-(3,5-diphenyl-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-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone has a molecular weight of 1752.10 g/mol, XLogP of 14.00, 19 rotatable bonds, 2 hydrogen bond donors, and 29 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-(3,5-diphenyl-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-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone is sourced from PubChem (CID 157234457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).