3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one

C18H20N2O3S — CID 95761205

IUPAC3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCCC[C@H]1c1nccs1
InChIInChI=1S/C18H20N2O3S/c21-17(7-5-13-4-6-15-16(11-13)23-12-22-15)20-9-2-1-3-14(20)18-19-8-10-24-18/h4,6,8,10-11,14H,1-3,5,7,9,12H2/t14-/m0/s1
InChIKeyRACDCUZKSPJTJF-AWEZNQCLSA-N
MW344.44 g/mol
LogP3.56
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 95761205) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
PubChem CID95761205
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCCC[C@H]1c1nccs1
InChIInChI=1S/C18H20N2O3S/c21-17(7-5-13-4-6-15-16(11-13)23-12-22-15)20-9-2-1-3-14(20)18-19-8-10-24-18/h4,6,8,10-11,14H,1-3,5,7,9,12H2/t14-/m0/s1
InChIKeyRACDCUZKSPJTJF-AWEZNQCLSA-N
XLogP3.56
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 97283745
3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 34475013
2-(4-methylphenyl)-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 95761217
3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 95579179
3-(1,3-benzodioxol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 51095041
3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 95770205
3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 129428352
3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95323061
2-(3-propan-2-yloxyphenyl)-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 95770097
3-[(2R)-oxolan-2-yl]-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 95761192
methyl 4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanoate
CID 110750323
4-piperidin-1-yl-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 97194601

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one (CID 95761205) is 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one is O=C(CCc1ccc2c(c1)OCO2)N1CCCC[C@H]1c1nccs1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is RACDCUZKSPJTJF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N2O3S/c21-17(7-5-13-4-6-15-16(11-13)23-12-22-15)20-9-2-1-3-14(20)18-19-8-10-24-18/h4,6,8,10-11,14H,1-3,5,7,9,12H2/t14-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 344.44 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95761205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).