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

C86H97F3N16O4S4 — CID 165096952

IUPAC1-[4-(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;bis(2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone)
SMILESCN(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.Cc1cc(F)c2nc(N3CCN(C(=O)Cc4ccc(N(C)C)cc4)CC3)sc2c1
InChIInChI=1S/2C22H25FN4OS.C21H23FN4OS.C21H24N4OS/c2*1-15-12-18(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;1-24(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/h2*4-7,12-13H,8-11,14H2,1-3H3;3-9H,10-14H2,1-2H3;3-10H,11-15H2,1-2H3
InChIKeyXRDKJCTYKTXZPA-UHFFFAOYSA-N
MW1604.09 g/mol
LogP14.05
Rot. Bonds16

About 1-[4-(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;bis(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;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone;bis(2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone) (PubChem CID 165096952) has the molecular formula C86H97F3N16O4S4 and a molecular weight of 1604.09 g/mol. Its IUPAC name is 1-[4-(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;bis(2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone).

Molecular Properties

Compound Name1-[4-(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;bis(2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone)
PubChem CID165096952
Molecular FormulaC86H97F3N16O4S4
Molecular Weight1604.09 g/mol
Exact Mass1602.67
IUPAC Name1-[4-(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;bis(2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone)
SMILESCN(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.Cc1cc(F)c2nc(N3CCN(C(=O)Cc4ccc(N(C)C)cc4)CC3)sc2c1
InChIInChI=1S/2C22H25FN4OS.C21H23FN4OS.C21H24N4OS/c2*1-15-12-18(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;1-24(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/h2*4-7,12-13H,8-11,14H2,1-3H3;3-9H,10-14H2,1-2H3;3-10H,11-15H2,1-2H3
InChIKeyXRDKJCTYKTXZPA-UHFFFAOYSA-N
XLogP14.05
TPSA158.72 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001604.09
LogP ≤ 514.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(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;bis(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;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone;bis(2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone) (CID 165096952) is 1-[4-(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;bis(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;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone;bis(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;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone;bis(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)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.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;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone;bis(2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone)?
The InChIKey is XRDKJCTYKTXZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H25FN4OS.C21H23FN4OS.C21H24N4OS/c2*1-15-12-18(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;1-24(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/h2*4-7,12-13H,8-11,14H2,1-3H3;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;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone;bis(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;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone;bis(2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone) has a molecular weight of 1604.09 g/mol, XLogP of 14.05, 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;2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone;bis(2-[4-(dimethylamino)phenyl]-1-[4-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone) is sourced from PubChem (CID 165096952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).