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

C21H22N2O2S — CID 9235851

IUPAC(2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxypropan-1-one
SMILESC[C@H](Oc1ccccc1)C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C21H22N2O2S/c1-15(25-17-9-3-2-4-10-17)21(24)23-13-7-8-16(14-23)20-22-18-11-5-6-12-19(18)26-20/h2-6,9-12,15-16H,7-8,13-14H2,1H3/t15-,16-/m0/s1
InChIKeyXEWGHQBLVFTMPW-HOTGVXAUSA-N
MW366.49 g/mol
LogP4.47
Rot. Bonds4

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

(2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxypropan-1-one (PubChem CID 9235851) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxypropan-1-one
PubChem CID9235851
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name(2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxypropan-1-one
SMILESC[C@H](Oc1ccccc1)C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C21H22N2O2S/c1-15(25-17-9-3-2-4-10-17)21(24)23-13-7-8-16(14-23)20-22-18-11-5-6-12-19(18)26-20/h2-6,9-12,15-16H,7-8,13-14H2,1H3/t15-,16-/m0/s1
InChIKeyXEWGHQBLVFTMPW-HOTGVXAUSA-N
XLogP4.47
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 39713582
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
2-[(2R)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 9232599
2-[(2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 9232592
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
(2R)-1-[(3S)-3-methylpiperidin-1-yl]-2-phenoxypropan-1-one
CID 669843
N-[(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide
CID 26001801
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
N-[(1S)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 26755539
N-[(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide
CID 41297296
(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one
CID 29203481

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxypropan-1-one?
The IUPAC name of (2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxypropan-1-one (CID 9235851) is (2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxypropan-1-one.
What is the SMILES notation for (2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxypropan-1-one?
The canonical SMILES for (2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxypropan-1-one is C[C@H](Oc1ccccc1)C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of (2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxypropan-1-one?
The InChIKey is XEWGHQBLVFTMPW-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-15(25-17-9-3-2-4-10-17)21(24)23-13-7-8-16(14-23)20-22-18-11-5-6-12-19(18)26-20/h2-6,9-12,15-16H,7-8,13-14H2,1H3/t15-,16-/m0/s1.
What are the key properties of (2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxypropan-1-one?
(2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxypropan-1-one has a molecular weight of 366.49 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxypropan-1-one is sourced from PubChem (CID 9235851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).