1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone

C20H20N2O2S — CID 40804818

IUPAC1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C20H20N2O2S/c23-19(14-24-16-8-2-1-3-9-16)22-12-6-7-15(13-22)20-21-17-10-4-5-11-18(17)25-20/h1-5,8-11,15H,6-7,12-14H2/t15-/m0/s1
InChIKeyPEJPHQLAELMFBZ-HNNXBMFYSA-N
MW352.46 g/mol
LogP4.08
Rot. Bonds4

About 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone

1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone (PubChem CID 40804818) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
PubChem CID40804818
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C20H20N2O2S/c23-19(14-24-16-8-2-1-3-9-16)22-12-6-7-15(13-22)20-21-17-10-4-5-11-18(17)25-20/h1-5,8-11,15H,6-7,12-14H2/t15-/m0/s1
InChIKeyPEJPHQLAELMFBZ-HNNXBMFYSA-N
XLogP4.08
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone 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-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone
CID 42907224
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 9013099
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 41013766
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yloxy)ethanone
CID 9235488
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 9232648
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8641353
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199772
(2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 9235851
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one
CID 9235881

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone (CID 40804818) is 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone?
The InChIKey is PEJPHQLAELMFBZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c23-19(14-24-16-8-2-1-3-9-16)22-12-6-7-15(13-22)20-21-17-10-4-5-11-18(17)25-20/h1-5,8-11,15H,6-7,12-14H2/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone?
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 352.46 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 40804818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).