1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride

C20H33Cl2N3OS — CID 119647225

IUPAC1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride
SMILESCCNCC1CCN(C(=O)C(c2ccccc2)N2CCSCC2)CC1.Cl.Cl
InChIInChI=1S/C20H31N3OS.2ClH/c1-2-21-16-17-8-10-23(11-9-17)20(24)19(18-6-4-3-5-7-18)22-12-14-25-15-13-22;;/h3-7,17,19,21H,2,8-16H2,1H3;2*1H
InChIKeyCXKHZPVEVNJGDV-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.47
Rot. Bonds6

About 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride

1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride (PubChem CID 119647225) has the molecular formula C20H33Cl2N3OS and a molecular weight of 434.48 g/mol. Its IUPAC name is 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride
PubChem CID119647225
Molecular FormulaC20H33Cl2N3OS
Molecular Weight434.48 g/mol
Exact Mass433.17
IUPAC Name1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride
SMILESCCNCC1CCN(C(=O)C(c2ccccc2)N2CCSCC2)CC1.Cl.Cl
InChIInChI=1S/C20H31N3OS.2ClH/c1-2-21-16-17-8-10-23(11-9-17)20(24)19(18-6-4-3-5-7-18)22-12-14-25-15-13-22;;/h3-7,17,19,21H,2,8-16H2,1H3;2*1H
InChIKeyCXKHZPVEVNJGDV-UHFFFAOYSA-N
XLogP3.47
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride
CID 119412296
2-ethoxy-1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119644444
(2S)-1-(4-acetylpiperazin-1-yl)-2-phenyl-2-thiomorpholin-4-ylethanone
CID 95151755
N-[2-(ethylamino)ethyl]-2-phenyl-2-thiomorpholin-4-ylacetamide
CID 119508146
2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119646213
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119646747
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenyl-2-thiomorpholin-4-ylethanone
CID 119638181
1-[3-(3-amino-2,2-dimethylpropyl)azetidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone
CID 166318146
[2-(ethylamino)-2-oxoethyl] (2S)-2-phenyl-2-thiomorpholin-4-ylacetate
CID 95635785
N-[1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119645390
N-(2-aminoethyl)-1-(2-phenyl-2-thiomorpholin-4-ylacetyl)piperidine-3-carboxamide
CID 119481514
N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]-2-phenylacetamide;hydrochloride
CID 119644723

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride?
The IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride (CID 119647225) is 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride.
What is the SMILES notation for 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride?
The canonical SMILES for 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride is CCNCC1CCN(C(=O)C(c2ccccc2)N2CCSCC2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride?
The InChIKey is CXKHZPVEVNJGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3OS.2ClH/c1-2-21-16-17-8-10-23(11-9-17)20(24)19(18-6-4-3-5-7-18)22-12-14-25-15-13-22;;/h3-7,17,19,21H,2,8-16H2,1H3;2*1H.
What are the key properties of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride?
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride has a molecular weight of 434.48 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride is sourced from PubChem (CID 119647225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).