1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride

C15H25Cl2N3OS — CID 120814691

IUPAC1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride
SMILESCC1(C)CN(C(=O)CSCc2ccccn2)CCC1N.Cl.Cl
InChIInChI=1S/C15H23N3OS.2ClH/c1-15(2)11-18(8-6-13(15)16)14(19)10-20-9-12-5-3-4-7-17-12;;/h3-5,7,13H,6,8-11,16H2,1-2H3;2*1H
InChIKeyVBGSLUAYDAQUBE-UHFFFAOYSA-N
MW366.36 g/mol
LogP2.74
Rot. Bonds4

About 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride (PubChem CID 120814691) has the molecular formula C15H25Cl2N3OS and a molecular weight of 366.36 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride
PubChem CID120814691
Molecular FormulaC15H25Cl2N3OS
Molecular Weight366.36 g/mol
Exact Mass365.11
IUPAC Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride
SMILESCC1(C)CN(C(=O)CSCc2ccccn2)CCC1N.Cl.Cl
InChIInChI=1S/C15H23N3OS.2ClH/c1-15(2)11-18(8-6-13(15)16)14(19)10-20-9-12-5-3-4-7-17-12;;/h3-5,7,13H,6,8-11,16H2,1-2H3;2*1H
InChIKeyVBGSLUAYDAQUBE-UHFFFAOYSA-N
XLogP2.74
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride
CID 120819308
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone
CID 119518141
1-[4-(methylaminomethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride
CID 119544074
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 120817988
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-phenylpropan-1-one
CID 115269770
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-methyl-3-pyridinyl)methanone;dihydrochloride
CID 120813989
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-hydroxyphenyl)sulfanylethanone;hydrochloride
CID 120819007
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride
CID 119632151
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone
CID 95299053
1-(3-amino-2,2-dimethylpyrrolidin-1-yl)-3-pyridin-2-ylpropan-1-one
CID 115275314
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-pyridin-3-yloxyethanone
CID 120818044
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-phenylbutane-1,4-dione
CID 120816946

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride?
The IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride (CID 120814691) is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride.
What is the SMILES notation for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride?
The canonical SMILES for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride is CC1(C)CN(C(=O)CSCc2ccccn2)CCC1N.Cl.Cl.
What is the InChIKey of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride?
The InChIKey is VBGSLUAYDAQUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS.2ClH/c1-15(2)11-18(8-6-13(15)16)14(19)10-20-9-12-5-3-4-7-17-12;;/h3-5,7,13H,6,8-11,16H2,1-2H3;2*1H.
What are the key properties of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride?
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride has a molecular weight of 366.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride is sourced from PubChem (CID 120814691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).