1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one

C23H26FN3O5S2 — CID 41274595

About 1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one

1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one (PubChem CID 41274595) has the molecular formula C23H26FN3O5S2 and a molecular weight of 507.61 g/mol. Its IUPAC name is 1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one.

Molecular Properties

• Compound Name: 1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one
• PubChem CID: 41274595
• Molecular Formula: C23H26FN3O5S2
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.13
• IUPAC Name: 1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one
• SMILES: COc1ccc(OC)c2sc(N3CCN(C(=O)CCCS(=O)(=O)c4ccc(F)cc4)CC3)nc12
• InChI: InChI=1S/C23H26FN3O5S2/c1-31-18-9-10-19(32-2)22-21(18)25-23(33-22)27-13-11-26(12-14-27)20(28)4-3-15-34(29,30)17-7-5-16(24)6-8-17/h5-10H,3-4,11-15H2,1-2H3
• InChIKey: MUAXRGCGFFXQMI-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 89.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one?

The IUPAC name of 1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one (CID 41274595) is 1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one.

What is the SMILES notation for 1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one?

The canonical SMILES for 1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one is COc1ccc(OC)c2sc(N3CCN(C(=O)CCCS(=O)(=O)c4ccc(F)cc4)CC3)nc12.

What is the InChIKey of 1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one?

The InChIKey is MUAXRGCGFFXQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O5S2/c1-31-18-9-10-19(32-2)22-21(18)25-23(33-22)27-13-11-26(12-14-27)20(28)4-3-15-34(29,30)17-7-5-16(24)6-8-17/h5-10H,3-4,11-15H2,1-2H3.

What are the key properties of 1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one?

1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one has a molecular weight of 507.61 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one is sourced from PubChem (CID 41274595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).