1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-butyl-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-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;4-[2-[5-cyclopentyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one

C119H139F5N26O9S3 — CID 159369347

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-butyl-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-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;4-[2-[5-cyclopentyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-butyl-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-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;4-[2-[5-cyclopentyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one (PubChem CID 159369347) has the molecular formula C119H139F5N26O9S3 and a molecular weight of 2268.78 g/mol. Its IUPAC name is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-butyl-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-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;4-[2-[5-cyclopentyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one.

Molecular Properties

• Compound Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-butyl-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-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;4-[2-[5-cyclopentyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one
• PubChem CID: 159369347
• Molecular Formula: C119H139F5N26O9S3
• Molecular Weight: 2268.78 g/mol
• Exact Mass: 2267.03
• IUPAC Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-butyl-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-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;4-[2-[5-cyclopentyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one
• SMILES: CCCCc1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCN(c2cccc(OC)c2)C(=O)C1.CCCCc1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(C)sc2CC1.CCCCc1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.CCCCc1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1Cc2nc(C)sc2C1.COc1cccc(N2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)nc3C3CCCC3)CC2=O)c1
• InChI: InChI=1S/C27H30FN5O3.C26H30FN5O3.C23H28FN5OS.C22H27FN6OS.C21H24FN5OS/c1-18-14-20(10-11-23(18)28)26-29-27(19-6-3-4-7-19)33(30-26)17-24(34)31-12-13-32(25(35)16-31)21-8-5-9-22(15-21)36-2;1-4-5-9-23-28-26(19-10-11-22(27)18(2)14-19)29-32(23)17-24(33)30-12-13-31(25(34)16-30)20-7-6-8-21(15-20)35-3;1-4-5-6-21-26-23(17-7-8-18(24)15(2)13-17)27-29(21)14-22(30)28-11-9-19-20(10-12-28)31-16(3)25-19;1-3-4-5-19-26-21(15-6-7-16(23)14(2)12-15)27-29(19)13-20(30)28-10-8-17-18(9-11-28)31-22(24)25-17;1-4-5-6-19-24-21(15-7-8-16(22)13(2)9-15)25-27(19)12-20(28)26-10-17-18(11-26)29-14(3)23-17/h5,8-11,14-15,19H,3-4,6-7,12-13,16-17H2,1-2H3;6-8,10-11,14-15H,4-5,9,12-13,16-17H2,1-3H3;7-8,13H,4-6,9-12,14H2,1-3H3;6-7,12H,3-5,8-11,13H2,1-2H3,(H2,24,25);7-9H,4-6,10-12H2,1-3H3
• InChIKey: LJNVEZTXFJTVPB-UHFFFAOYSA-N
• XLogP: 19.12
• TPSA: 378.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 31
• Rotatable Bonds: 32
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2268.78
LogP ≤ 5	19.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	31

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-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-butyl-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-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;4-[2-[5-cyclopentyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one?

The IUPAC name of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-butyl-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-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;4-[2-[5-cyclopentyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one (CID 159369347) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-butyl-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-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;4-[2-[5-cyclopentyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one.

What is the SMILES notation for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-butyl-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-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;4-[2-[5-cyclopentyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one?

The canonical SMILES for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-butyl-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-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;4-[2-[5-cyclopentyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one is CCCCc1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCN(c2cccc(OC)c2)C(=O)C1.CCCCc1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(C)sc2CC1.CCCCc1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.CCCCc1nc(-c2ccc(F)c(C)c2)nn1CC(=O)N1Cc2nc(C)sc2C1.COc1cccc(N2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)nc3C3CCCC3)CC2=O)c1.

What is the InChIKey of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-butyl-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-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;4-[2-[5-cyclopentyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one?

The InChIKey is LJNVEZTXFJTVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3.C26H30FN5O3.C23H28FN5OS.C22H27FN6OS.C21H24FN5OS/c1-18-14-20(10-11-23(18)28)26-29-27(19-6-3-4-7-19)33(30-26)17-24(34)31-12-13-32(25(35)16-31)21-8-5-9-22(15-21)36-2;1-4-5-9-23-28-26(19-10-11-22(27)18(2)14-19)29-32(23)17-24(33)30-12-13-31(25(34)16-30)20-7-6-8-21(15-20)35-3;1-4-5-6-21-26-23(17-7-8-18(24)15(2)13-17)27-29(21)14-22(30)28-11-9-19-20(10-12-28)31-16(3)25-19;1-3-4-5-19-26-21(15-6-7-16(23)14(2)12-15)27-29(19)13-20(30)28-10-8-17-18(9-11-28)31-22(24)25-17;1-4-5-6-19-24-21(15-7-8-16(22)13(2)9-15)25-27(19)12-20(28)26-10-17-18(11-26)29-14(3)23-17/h5,8-11,14-15,19H,3-4,6-7,12-13,16-17H2,1-2H3;6-8,10-11,14-15H,4-5,9,12-13,16-17H2,1-3H3;7-8,13H,4-6,9-12,14H2,1-3H3;6-7,12H,3-5,8-11,13H2,1-2H3,(H2,24,25);7-9H,4-6,10-12H2,1-3H3.

What are the key properties of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-butyl-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-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;4-[2-[5-cyclopentyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one?

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-butyl-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-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;4-[2-[5-cyclopentyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one has a molecular weight of 2268.78 g/mol, XLogP of 19.12, 32 rotatable bonds, 1 hydrogen bond donors, and 31 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-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one;2-[5-butyl-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-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;4-[2-[5-cyclopentyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]acetyl]-1-(3-methoxyphenyl)piperazin-2-one is sourced from PubChem (CID 159369347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).