3-(4-phenyl-4-propoxypiperidin-1-yl)-1-thiophen-2-ylpropan-1-one;hydrochloride

C21H28ClNO2S — CID 173455258

IUPAC3-(4-phenyl-4-propoxypiperidin-1-yl)-1-thiophen-2-ylpropan-1-one;hydrochloride
SMILESCCCOC1(c2ccccc2)CCN(CCC(=O)c2cccs2)CC1.Cl
InChIInChI=1S/C21H27NO2S.ClH/c1-2-16-24-21(18-7-4-3-5-8-18)11-14-22(15-12-21)13-10-19(23)20-9-6-17-25-20;/h3-9,17H,2,10-16H2,1H3;1H
InChIKeyHDSNDMGYECXRRL-UHFFFAOYSA-N
MW393.98 g/mol
LogP5.16
Rot. Bonds8

About 3-(4-phenyl-4-propoxypiperidin-1-yl)-1-thiophen-2-ylpropan-1-one;hydrochloride

3-(4-phenyl-4-propoxypiperidin-1-yl)-1-thiophen-2-ylpropan-1-one;hydrochloride (PubChem CID 173455258) has the molecular formula C21H28ClNO2S and a molecular weight of 393.98 g/mol. Its IUPAC name is 3-(4-phenyl-4-propoxypiperidin-1-yl)-1-thiophen-2-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(4-phenyl-4-propoxypiperidin-1-yl)-1-thiophen-2-ylpropan-1-one;hydrochloride
PubChem CID173455258
Molecular FormulaC21H28ClNO2S
Molecular Weight393.98 g/mol
Exact Mass393.15
IUPAC Name3-(4-phenyl-4-propoxypiperidin-1-yl)-1-thiophen-2-ylpropan-1-one;hydrochloride
SMILESCCCOC1(c2ccccc2)CCN(CCC(=O)c2cccs2)CC1.Cl
InChIInChI=1S/C21H27NO2S.ClH/c1-2-16-24-21(18-7-4-3-5-8-18)11-14-22(15-12-21)13-10-19(23)20-9-6-17-25-20;/h3-9,17H,2,10-16H2,1H3;1H
InChIKeyHDSNDMGYECXRRL-UHFFFAOYSA-N
XLogP5.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.98
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one;dihydrochloride
CID 12739150
3-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one
CID 94270119
3-morpholin-4-yl-1-thiophen-2-ylpropan-1-one;hydrochloride
CID 3022656
3-(4-acetylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one
CID 82122856
3-thiomorpholin-4-yl-1-thiophen-2-ylpropan-1-one
CID 170859322
4-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylbutan-1-one
CID 43229376
(1-propoxycyclobutyl)benzene
CID 57027852
1-benzhydryl-4-phenyl-4-propoxypiperidine
CID 10317947
3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-thiophen-2-ylpropan-1-one
CID 18637230
4-(2-propoxyethoxy)-1-thiophen-2-ylbutan-1-one
CID 63686952
propyl 4-oxo-4-thiophen-2-ylbutanoate
CID 78788503
(1-methyl-4-phenylpiperidin-4-yl) butanoate;hydrochloride
CID 21125426

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenyl-4-propoxypiperidin-1-yl)-1-thiophen-2-ylpropan-1-one;hydrochloride?
The IUPAC name of 3-(4-phenyl-4-propoxypiperidin-1-yl)-1-thiophen-2-ylpropan-1-one;hydrochloride (CID 173455258) is 3-(4-phenyl-4-propoxypiperidin-1-yl)-1-thiophen-2-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-(4-phenyl-4-propoxypiperidin-1-yl)-1-thiophen-2-ylpropan-1-one;hydrochloride?
The canonical SMILES for 3-(4-phenyl-4-propoxypiperidin-1-yl)-1-thiophen-2-ylpropan-1-one;hydrochloride is CCCOC1(c2ccccc2)CCN(CCC(=O)c2cccs2)CC1.Cl.
What is the InChIKey of 3-(4-phenyl-4-propoxypiperidin-1-yl)-1-thiophen-2-ylpropan-1-one;hydrochloride?
The InChIKey is HDSNDMGYECXRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S.ClH/c1-2-16-24-21(18-7-4-3-5-8-18)11-14-22(15-12-21)13-10-19(23)20-9-6-17-25-20;/h3-9,17H,2,10-16H2,1H3;1H.
What are the key properties of 3-(4-phenyl-4-propoxypiperidin-1-yl)-1-thiophen-2-ylpropan-1-one;hydrochloride?
3-(4-phenyl-4-propoxypiperidin-1-yl)-1-thiophen-2-ylpropan-1-one;hydrochloride has a molecular weight of 393.98 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenyl-4-propoxypiperidin-1-yl)-1-thiophen-2-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 173455258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).