6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one

C22H24F3N3OS — CID 10789000

IUPAC6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2s1
InChIInChI=1S/C22H24F3N3OS/c23-22(24,25)17-5-3-6-18(15-17)28-12-10-27(11-13-28)9-2-1-4-16-7-8-19-20(14-16)30-21(29)26-19/h3,5-8,14-15H,1-2,4,9-13H2,(H,26,29)
InChIKeyVSWGAMIGTKHGDL-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.75
Rot. Bonds6

About 6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one

6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one (PubChem CID 10789000) has the molecular formula C22H24F3N3OS and a molecular weight of 435.52 g/mol. Its IUPAC name is 6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one
PubChem CID10789000
Molecular FormulaC22H24F3N3OS
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC Name6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2s1
InChIInChI=1S/C22H24F3N3OS/c23-22(24,25)17-5-3-6-18(15-17)28-12-10-27(11-13-28)9-2-1-4-16-7-8-19-20(14-16)30-21(29)26-19/h3,5-8,14-15H,1-2,4,9-13H2,(H,26,29)
InChIKeyVSWGAMIGTKHGDL-UHFFFAOYSA-N
XLogP4.75
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one (CID 10789000) is 6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2ccc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2s1.
What is the InChIKey of 6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is VSWGAMIGTKHGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3OS/c23-22(24,25)17-5-3-6-18(15-17)28-12-10-27(11-13-28)9-2-1-4-16-7-8-19-20(14-16)30-21(29)26-19/h3,5-8,14-15H,1-2,4,9-13H2,(H,26,29).
What are the key properties of 6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one?
6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 435.52 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 10789000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).