1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)piperidin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone

C105H103N19O6S2 — CID 158592614

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)piperidin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)piperidin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone (PubChem CID 158592614) has the molecular formula C105H103N19O6S2 and a molecular weight of 1791.24 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-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)piperidin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-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-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)piperidin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone
• PubChem CID: 158592614
• Molecular Formula: C105H103N19O6S2
• Molecular Weight: 1791.24 g/mol
• Exact Mass: 1789.78
• IUPAC Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)piperidin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone
• SMILES: COc1cc(C2=CCN(C(=O)Cn3nc(-c4cccc(C)c4)cc3-c3ccccc3)CC2)ncn1.COc1cc(C2CCN(C(=O)Cn3nc(-c4cccc(C)c4)cc3-c3ccccc3)CC2)ncn1.Cc1cccc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)c1.Cc1cccc(-c2cc(-c3ccccc3)n(CC(=O)N3Cc4nc(C)sc4C3)n2)c1
• InChI: InChI=1S/C28H29N5O2.C28H27N5O2.C25H25N5OS.C24H22N4OS/c2*1-20-7-6-10-23(15-20)25-16-26(22-8-4-3-5-9-22)33(31-25)18-28(34)32-13-11-21(12-14-32)24-17-27(35-2)30-19-29-24;1-17-6-5-9-19(14-17)21-15-22(18-7-3-2-4-8-18)30(28-21)16-24(31)29-12-10-20-23(11-13-29)32-25(26)27-20;1-16-7-6-10-19(11-16)20-12-22(18-8-4-3-5-9-18)28(26-20)15-24(29)27-13-21-23(14-27)30-17(2)25-21/h3-10,15-17,19,21H,11-14,18H2,1-2H3;3-11,15-17,19H,12-14,18H2,1-2H3;2-9,14-15H,10-13,16H2,1H3,(H2,26,27);3-12H,13-15H2,1-2H3
• InChIKey: HUPXPYYAQOCUEG-UHFFFAOYSA-N
• XLogP: 18.39
• TPSA: 274.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1791.24
LogP ≤ 5	18.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

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-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)piperidin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-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-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)piperidin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone (CID 158592614) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)piperidin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-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-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)piperidin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-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-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)piperidin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone is COc1cc(C2=CCN(C(=O)Cn3nc(-c4cccc(C)c4)cc3-c3ccccc3)CC2)ncn1.COc1cc(C2CCN(C(=O)Cn3nc(-c4cccc(C)c4)cc3-c3ccccc3)CC2)ncn1.Cc1cccc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)c1.Cc1cccc(-c2cc(-c3ccccc3)n(CC(=O)N3Cc4nc(C)sc4C3)n2)c1.

What is the InChIKey of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)piperidin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone?

The InChIKey is HUPXPYYAQOCUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2.C28H27N5O2.C25H25N5OS.C24H22N4OS/c2*1-20-7-6-10-23(15-20)25-16-26(22-8-4-3-5-9-22)33(31-25)18-28(34)32-13-11-21(12-14-32)24-17-27(35-2)30-19-29-24;1-17-6-5-9-19(14-17)21-15-22(18-7-3-2-4-8-18)30(28-21)16-24(31)29-12-10-20-23(11-13-29)32-25(26)27-20;1-16-7-6-10-19(11-16)20-12-22(18-8-4-3-5-9-18)28(26-20)15-24(29)27-13-21-23(14-27)30-17(2)25-21/h3-10,15-17,19,21H,11-14,18H2,1-2H3;3-11,15-17,19H,12-14,18H2,1-2H3;2-9,14-15H,10-13,16H2,1H3,(H2,26,27);3-12H,13-15H2,1-2H3.

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-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)piperidin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone?

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)piperidin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone has a molecular weight of 1791.24 g/mol, XLogP of 18.39, 20 rotatable bonds, 1 hydrogen bond donors, and 23 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-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)piperidin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone is sourced from PubChem (CID 158592614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).