1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-chlorophenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone

C102H101Cl2F2N17O6S2 — CID 157220825

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-chlorophenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-chlorophenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone (PubChem CID 157220825) has the molecular formula C102H101Cl2F2N17O6S2 and a molecular weight of 1834.08 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-chlorophenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)piperidin-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-chlorophenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
• PubChem CID: 157220825
• Molecular Formula: C102H101Cl2F2N17O6S2
• Molecular Weight: 1834.08 g/mol
• Exact Mass: 1831.69
• IUPAC Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-chlorophenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
• SMILES: CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CC=C(c2cccc(OC)c2)CC1.Cc1cnc(C2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3-c3ccccc3)CC2)s1.Cc1nnc(C2CCN(C(=O)Cn3nc(-c4cccc(Cl)c4)cc3-c3ccccc3)CC2)o1.Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3cccc(Cl)c3)cc1-c1ccccc1)CC2
• InChI: InChI=1S/C27H27FN4OS.C26H28FN3O2.C25H24ClN5O2.C24H22ClN5OS/c1-18-14-22(8-9-23(18)28)24-15-25(20-6-4-3-5-7-20)32(30-24)17-26(33)31-12-10-21(11-13-31)27-29-16-19(2)34-27;1-4-22-16-25(21-8-9-24(27)18(2)14-21)28-30(22)17-26(31)29-12-10-19(11-13-29)20-6-5-7-23(15-20)32-3;1-17-27-28-25(33-17)19-10-12-30(13-11-19)24(32)16-31-23(18-6-3-2-4-7-18)15-22(29-31)20-8-5-9-21(26)14-20;25-18-8-4-7-17(13-18)20-14-21(16-5-2-1-3-6-16)30(28-20)15-23(31)29-11-9-19-22(10-12-29)32-24(26)27-19/h3-9,14-16,21H,10-13,17H2,1-2H3;5-10,14-16H,4,11-13,17H2,1-3H3;2-9,14-15,19H,10-13,16H2,1H3;1-8,13-14H,9-12,15H2,(H2,26,27)
• InChIKey: ASYWWRUILXJJLJ-UHFFFAOYSA-N
• XLogP: 20.22
• TPSA: 252.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1834.08
LogP ≤ 5	20.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

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-chlorophenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)piperidin-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-chlorophenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone (CID 157220825) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-chlorophenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)piperidin-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-chlorophenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)piperidin-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-chlorophenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone is CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CC=C(c2cccc(OC)c2)CC1.Cc1cnc(C2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3-c3ccccc3)CC2)s1.Cc1nnc(C2CCN(C(=O)Cn3nc(-c4cccc(Cl)c4)cc3-c3ccccc3)CC2)o1.Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3cccc(Cl)c3)cc1-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-(3-chlorophenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone?

The InChIKey is ASYWWRUILXJJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4OS.C26H28FN3O2.C25H24ClN5O2.C24H22ClN5OS/c1-18-14-22(8-9-23(18)28)24-15-25(20-6-4-3-5-7-20)32(30-24)17-26(33)31-12-10-21(11-13-31)27-29-16-19(2)34-27;1-4-22-16-25(21-8-9-24(27)18(2)14-21)28-30(22)17-26(31)29-12-10-19(11-13-29)20-6-5-7-23(15-20)32-3;1-17-27-28-25(33-17)19-10-12-30(13-11-19)24(32)16-31-23(18-6-3-2-4-7-18)15-22(29-31)20-8-5-9-21(26)14-20;25-18-8-4-7-17(13-18)20-14-21(16-5-2-1-3-6-16)30(28-20)15-23(31)29-11-9-19-22(10-12-29)32-24(26)27-19/h3-9,14-16,21H,10-13,17H2,1-2H3;5-10,14-16H,4,11-13,17H2,1-3H3;2-9,14-15,19H,10-13,16H2,1H3;1-8,13-14H,9-12,15H2,(H2,26,27).

What are the key properties of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-chlorophenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone?

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-chlorophenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone has a molecular weight of 1834.08 g/mol, XLogP of 20.22, 20 rotatable bonds, 1 hydrogen bond donors, and 21 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-chlorophenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 157220825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).