1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone

C21H19F3N2O2S — CID 46488813

IUPAC1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1ccc(C(F)(F)F)cc1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H19F3N2O2S/c22-21(23,24)15-5-7-16(8-6-15)28-13-19(27)26-11-9-14(10-12-26)20-25-17-3-1-2-4-18(17)29-20/h1-8,14H,9-13H2
InChIKeyIHCLUZNQRDFVBH-UHFFFAOYSA-N
MW420.46 g/mol
LogP5.10
Rot. Bonds4

About 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone (PubChem CID 46488813) has the molecular formula C21H19F3N2O2S and a molecular weight of 420.46 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
PubChem CID46488813
Molecular FormulaC21H19F3N2O2S
Molecular Weight420.46 g/mol
Exact Mass420.11
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1ccc(C(F)(F)F)cc1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H19F3N2O2S/c22-21(23,24)15-5-7-16(8-6-15)28-13-19(27)26-11-9-14(10-12-26)20-25-17-3-1-2-4-18(17)29-20/h1-8,14H,9-13H2
InChIKeyIHCLUZNQRDFVBH-UHFFFAOYSA-N
XLogP5.10
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-ethylphenoxy)ethanone
CID 9218781
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 17463367
1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone
CID 42907224
1-(4-hydroxypiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 110895179
2-[4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 9488148
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429148
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43010643
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 17411065
4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119830444

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone (CID 46488813) is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone is O=C(COc1ccc(C(F)(F)F)cc1)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone?
The InChIKey is IHCLUZNQRDFVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2S/c22-21(23,24)15-5-7-16(8-6-15)28-13-19(27)26-11-9-14(10-12-26)20-25-17-3-1-2-4-18(17)29-20/h1-8,14H,9-13H2.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone?
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone has a molecular weight of 420.46 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone is sourced from PubChem (CID 46488813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).