1-[4-(methylaminomethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride

C15H25Cl2N3OS — CID 119544074

IUPAC1-[4-(methylaminomethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride
SMILESCNCC1CCN(C(=O)CSCc2ccccn2)CC1.Cl.Cl
InChIInChI=1S/C15H23N3OS.2ClH/c1-16-10-13-5-8-18(9-6-13)15(19)12-20-11-14-4-2-3-7-17-14;;/h2-4,7,13,16H,5-6,8-12H2,1H3;2*1H
InChIKeyUFDOLSVXSXXRCU-UHFFFAOYSA-N
MW366.36 g/mol
LogP2.62
Rot. Bonds6

About 1-[4-(methylaminomethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride

1-[4-(methylaminomethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride (PubChem CID 119544074) has the molecular formula C15H25Cl2N3OS and a molecular weight of 366.36 g/mol. Its IUPAC name is 1-[4-(methylaminomethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-(methylaminomethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride
PubChem CID119544074
Molecular FormulaC15H25Cl2N3OS
Molecular Weight366.36 g/mol
Exact Mass365.11
IUPAC Name1-[4-(methylaminomethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride
SMILESCNCC1CCN(C(=O)CSCc2ccccn2)CC1.Cl.Cl
InChIInChI=1S/C15H23N3OS.2ClH/c1-16-10-13-5-8-18(9-6-13)15(19)12-20-11-14-4-2-3-7-17-14;;/h2-4,7,13,16H,5-6,8-12H2,1H3;2*1H
InChIKeyUFDOLSVXSXXRCU-UHFFFAOYSA-N
XLogP2.62
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1-aminoethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone
CID 119518141
[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119545084
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride
CID 120814691
2-(2-chlorophenyl)sulfanyl-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119544896
[4-(methylaminomethyl)piperidin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone;dihydrochloride
CID 119545764
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone
CID 95299053
2-benzylsulfanyl-1-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]ethanone
CID 71800682
2-(4-hydroxyphenyl)sulfanyl-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119543687
1-(4-chlorophenyl)-2-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanylethanone
CID 119544121
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride
CID 119538496
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride
CID 119632151
(2-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544013

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylaminomethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride?
The IUPAC name of 1-[4-(methylaminomethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride (CID 119544074) is 1-[4-(methylaminomethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride.
What is the SMILES notation for 1-[4-(methylaminomethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride?
The canonical SMILES for 1-[4-(methylaminomethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride is CNCC1CCN(C(=O)CSCc2ccccn2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-(methylaminomethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride?
The InChIKey is UFDOLSVXSXXRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS.2ClH/c1-16-10-13-5-8-18(9-6-13)15(19)12-20-11-14-4-2-3-7-17-14;;/h2-4,7,13,16H,5-6,8-12H2,1H3;2*1H.
What are the key properties of 1-[4-(methylaminomethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride?
1-[4-(methylaminomethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride has a molecular weight of 366.36 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylaminomethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride is sourced from PubChem (CID 119544074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).