1-[4-(1-aminoethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone

C15H23N3OS — CID 119518141

IUPAC1-[4-(1-aminoethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone
SMILESCC(N)C1CCN(C(=O)CSCc2ccccn2)CC1
InChIInChI=1S/C15H23N3OS/c1-12(16)13-5-8-18(9-6-13)15(19)11-20-10-14-4-2-3-7-17-14/h2-4,7,12-13H,5-6,8-11,16H2,1H3
InChIKeyYEMITJCKPARSDE-UHFFFAOYSA-N
MW293.44 g/mol
LogP1.90
Rot. Bonds5

About 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone

1-[4-(1-aminoethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone (PubChem CID 119518141) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone
PubChem CID119518141
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name1-[4-(1-aminoethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone
SMILESCC(N)C1CCN(C(=O)CSCc2ccccn2)CC1
InChIInChI=1S/C15H23N3OS/c1-12(16)13-5-8-18(9-6-13)15(19)11-20-10-14-4-2-3-7-17-14/h2-4,7,12-13H,5-6,8-11,16H2,1H3
InChIKeyYEMITJCKPARSDE-UHFFFAOYSA-N
XLogP1.90
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(methylaminomethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride
CID 119544074
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride
CID 120814691
1-[3-(1-aminoethyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one;dihydrochloride
CID 119596760
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-[4-(1-aminoethyl)piperidin-1-yl]-2-phenoxyethanone;hydrochloride
CID 119517204
1-[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]ethanamine
CID 112630112
ethyl 6-[4-[2-(pyridin-2-ylmethylsulfanyl)acetyl]piperazin-1-yl]pyridine-3-carboxylate
CID 55940489
N-(2-hydroxypropyl)-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 110901648
1-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-pyridin-2-ylethanone
CID 77091494
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one;hydrochloride
CID 119520075
1-(2-pyridin-2-ylacetyl)piperidine-4-carboxamide
CID 110696934

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone?
The IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone (CID 119518141) is 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone is CC(N)C1CCN(C(=O)CSCc2ccccn2)CC1.
What is the InChIKey of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone?
The InChIKey is YEMITJCKPARSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-12(16)13-5-8-18(9-6-13)15(19)11-20-10-14-4-2-3-7-17-14/h2-4,7,12-13H,5-6,8-11,16H2,1H3.
What are the key properties of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone?
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone has a molecular weight of 293.44 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone is sourced from PubChem (CID 119518141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).