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

C21H22N2O2S — CID 25488819

IUPAC[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
SMILESCCOc1ccccc1C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C21H22N2O2S/c1-2-25-18-11-5-3-9-16(18)21(24)23-13-7-8-15(14-23)20-22-17-10-4-6-12-19(17)26-20/h3-6,9-12,15H,2,7-8,13-14H2,1H3/t15-/m0/s1
InChIKeyHFXMZYRVBZYBJG-HNNXBMFYSA-N
MW366.49 g/mol
LogP4.71
Rot. Bonds4

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

[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone (PubChem CID 25488819) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
PubChem CID25488819
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
SMILESCCOc1ccccc1C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C21H22N2O2S/c1-2-25-18-11-5-3-9-16(18)21(24)23-13-7-8-15(14-23)20-22-17-10-4-6-12-19(17)26-20/h3-6,9-12,15H,2,7-8,13-14H2,1H3/t15-/m0/s1
InChIKeyHFXMZYRVBZYBJG-HNNXBMFYSA-N
XLogP4.71
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 ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 1430211
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 25494007
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[(R)-ethylsulfinyl]phenyl]methanone
CID 11944505
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 17491736
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 42883710
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 9224009
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 9235459
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 9234897
2-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide
CID 9489142
2-[[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide
CID 9489144
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 41013766
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone
CID 9234332

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone?
The IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone (CID 25488819) is [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone.
What is the SMILES notation for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone?
The canonical SMILES for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone is CCOc1ccccc1C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone?
The InChIKey is HFXMZYRVBZYBJG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-2-25-18-11-5-3-9-16(18)21(24)23-13-7-8-15(14-23)20-22-17-10-4-6-12-19(17)26-20/h3-6,9-12,15H,2,7-8,13-14H2,1H3/t15-/m0/s1.
What are the key properties of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone?
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone has a molecular weight of 366.49 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone is sourced from PubChem (CID 25488819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).