5-fluoro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine

C22H26FN3OS — CID 57073369

IUPAC5-fluoro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine
SMILESFc1ccc2snc(NCCCOc3cccc(CN4CCCCC4)c3)c2c1
InChIInChI=1S/C22H26FN3OS/c23-18-8-9-21-20(15-18)22(25-28-21)24-10-5-13-27-19-7-4-6-17(14-19)16-26-11-2-1-3-12-26/h4,6-9,14-15H,1-3,5,10-13,16H2,(H,24,25)
InChIKeyMHOFFQWRGVXTAT-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.30
Rot. Bonds8

About 5-fluoro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine

5-fluoro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine (PubChem CID 57073369) has the molecular formula C22H26FN3OS and a molecular weight of 399.54 g/mol. Its IUPAC name is 5-fluoro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine.

Molecular Properties

Compound Name5-fluoro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine
PubChem CID57073369
Molecular FormulaC22H26FN3OS
Molecular Weight399.54 g/mol
Exact Mass399.18
IUPAC Name5-fluoro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine
SMILESFc1ccc2snc(NCCCOc3cccc(CN4CCCCC4)c3)c2c1
InChIInChI=1S/C22H26FN3OS/c23-18-8-9-21-20(15-18)22(25-28-21)24-10-5-13-27-19-7-4-6-17(14-19)16-26-11-2-1-3-12-26/h4,6-9,14-15H,1-3,5,10-13,16H2,(H,24,25)
InChIKeyMHOFFQWRGVXTAT-UHFFFAOYSA-N
XLogP5.30
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-fluoro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine?
The IUPAC name of 5-fluoro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine (CID 57073369) is 5-fluoro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine.
What is the SMILES notation for 5-fluoro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine?
The canonical SMILES for 5-fluoro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine is Fc1ccc2snc(NCCCOc3cccc(CN4CCCCC4)c3)c2c1.
What is the InChIKey of 5-fluoro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine?
The InChIKey is MHOFFQWRGVXTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3OS/c23-18-8-9-21-20(15-18)22(25-28-21)24-10-5-13-27-19-7-4-6-17(14-19)16-26-11-2-1-3-12-26/h4,6-9,14-15H,1-3,5,10-13,16H2,(H,24,25).
What are the key properties of 5-fluoro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine?
5-fluoro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine has a molecular weight of 399.54 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine is sourced from PubChem (CID 57073369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).