1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

C85H94F4N16O4S4 — CID 164963894

About 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 164963894) has the molecular formula C85H94F4N16O4S4 and a molecular weight of 1608.05 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
• PubChem CID: 164963894
• Molecular Formula: C85H94F4N16O4S4
• Molecular Weight: 1608.05 g/mol
• Exact Mass: 1606.65
• IUPAC Name: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
• SMILES: CN(C)c1ccc(CC(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1.CN(C)c1ccc(CC(=O)N2CCN(c3nc4c(F)cccc4s3)CC2)cc1.CN(C)c1ccc(CC(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1.Cc1cc(F)c2nc(N3CCN(C(=O)Cc4ccc(N(C)C)cc4)CC3)sc2c1
• InChI: InChI=1S/C22H25FN4OS.C21H22F2N4OS.C21H23FN4OS.C21H24N4OS/c1-15-12-18(23)21-19(13-15)29-22(24-21)27-10-8-26(9-11-27)20(28)14-16-4-6-17(7-5-16)25(2)3;1-25(2)16-5-3-14(4-6-16)11-19(28)26-7-9-27(10-8-26)21-24-20-17(23)12-15(22)13-18(20)29-21;1-24(2)16-8-6-15(7-9-16)14-19(27)25-10-12-26(13-11-25)21-23-20-17(22)4-3-5-18(20)28-21;1-23(2)17-9-7-16(8-10-17)15-20(26)24-11-13-25(14-12-24)21-22-18-5-3-4-6-19(18)27-21/h4-7,12-13H,8-11,14H2,1-3H3;3-6,12-13H,7-11H2,1-2H3;3-9H,10-14H2,1-2H3;3-10H,11-15H2,1-2H3
• InChIKey: CFBLEYKQCXOJIU-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 158.72 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1608.05
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (CID 164963894) is 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is CN(C)c1ccc(CC(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1.CN(C)c1ccc(CC(=O)N2CCN(c3nc4c(F)cccc4s3)CC2)cc1.CN(C)c1ccc(CC(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1.Cc1cc(F)c2nc(N3CCN(C(=O)Cc4ccc(N(C)C)cc4)CC3)sc2c1.

What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?

The InChIKey is CFBLEYKQCXOJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS.C21H22F2N4OS.C21H23FN4OS.C21H24N4OS/c1-15-12-18(23)21-19(13-15)29-22(24-21)27-10-8-26(9-11-27)20(28)14-16-4-6-17(7-5-16)25(2)3;1-25(2)16-5-3-14(4-6-16)11-19(28)26-7-9-27(10-8-26)21-24-20-17(23)12-15(22)13-18(20)29-21;1-24(2)16-8-6-15(7-9-16)14-19(27)25-10-12-26(13-11-25)21-23-20-17(22)4-3-5-18(20)28-21;1-23(2)17-9-7-16(8-10-17)15-20(26)24-11-13-25(14-12-24)21-22-18-5-3-4-6-19(18)27-21/h4-7,12-13H,8-11,14H2,1-3H3;3-6,12-13H,7-11H2,1-2H3;3-9H,10-14H2,1-2H3;3-10H,11-15H2,1-2H3.

What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?

1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 1608.05 g/mol, XLogP of 13.88, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 164963894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).