1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone

C96H100N20O4S4 — CID 159462936

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-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-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone (PubChem CID 159462936) has the molecular formula C96H100N20O4S4 and a molecular weight of 1726.26 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-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-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-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone
• PubChem CID: 159462936
• Molecular Formula: C96H100N20O4S4
• Molecular Weight: 1726.26 g/mol
• Exact Mass: 1724.71
• IUPAC Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone
• SMILES: CCc1cccc(-c2cc(CC)n(CC(=O)N3Cc4nc(C)sc4C3)n2)c1.Cc1cnc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)cc1C.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3cc(C)c(C)cn3)cc1-c1ccccc1)CC2.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3cc(C)c(C)cn3)cc1-c1ccccc1)C2
• InChI: InChI=1S/C26H27N5OS.C25H26N6OS.C24H23N5OS.C21H24N4OS/c1-17-13-22(27-15-18(17)2)23-14-24(20-7-5-4-6-8-20)31(29-23)16-26(32)30-11-9-21-25(10-12-30)33-19(3)28-21;1-16-12-20(27-14-17(16)2)21-13-22(18-6-4-3-5-7-18)31(29-21)15-24(32)30-10-8-19-23(9-11-30)33-25(26)28-19;1-15-9-19(25-11-16(15)2)20-10-22(18-7-5-4-6-8-18)29(27-20)14-24(30)28-12-21-23(13-28)31-17(3)26-21;1-4-15-7-6-8-16(9-15)18-10-17(5-2)25(23-18)13-21(26)24-11-19-20(12-24)27-14(3)22-19/h4-8,13-15H,9-12,16H2,1-3H3;3-7,12-14H,8-11,15H2,1-2H3,(H2,26,28);4-11H,12-14H2,1-3H3;6-10H,4-5,11-13H2,1-3H3
• InChIKey: LUUXKUBEOLBCAD-UHFFFAOYSA-N
• XLogP: 17.03
• TPSA: 268.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1726.26
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

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-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-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-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone (CID 159462936) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-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-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-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-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone is CCc1cccc(-c2cc(CC)n(CC(=O)N3Cc4nc(C)sc4C3)n2)c1.Cc1cnc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)cc1C.Cc1nc2c(s1)CCN(C(=O)Cn1nc(-c3cc(C)c(C)cn3)cc1-c1ccccc1)CC2.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3cc(C)c(C)cn3)cc1-c1ccccc1)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-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone?

The InChIKey is LUUXKUBEOLBCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5OS.C25H26N6OS.C24H23N5OS.C21H24N4OS/c1-17-13-22(27-15-18(17)2)23-14-24(20-7-5-4-6-8-20)31(29-23)16-26(32)30-11-9-21-25(10-12-30)33-19(3)28-21;1-16-12-20(27-14-17(16)2)21-13-22(18-6-4-3-5-7-18)31(29-21)15-24(32)30-10-8-19-23(9-11-30)33-25(26)28-19;1-15-9-19(25-11-16(15)2)20-10-22(18-7-5-4-6-8-18)29(27-20)14-24(30)28-12-21-23(13-28)31-17(3)26-21;1-4-15-7-6-8-16(9-15)18-10-17(5-2)25(23-18)13-21(26)24-11-19-20(12-24)27-14(3)22-19/h4-8,13-15H,9-12,16H2,1-3H3;3-7,12-14H,8-11,15H2,1-2H3,(H2,26,28);4-11H,12-14H2,1-3H3;6-10H,4-5,11-13H2,1-3H3.

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-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-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-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone has a molecular weight of 1726.26 g/mol, XLogP of 17.03, 17 rotatable bonds, 1 hydrogen bond donors, and 24 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-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone is sourced from PubChem (CID 159462936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).