1-[2-(aminomethyl)piperidin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride

C14H27ClN2O2S — CID 119468814

IUPAC1-[2-(aminomethyl)piperidin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
SMILESCl.NCC1CCCCN1C(=O)CSCC1CCCCO1
InChIInChI=1S/C14H26N2O2S.ClH/c15-9-12-5-1-3-7-16(12)14(17)11-19-10-13-6-2-4-8-18-13;/h12-13H,1-11,15H2;1H
InChIKeyPGJUIKARGWTTST-UHFFFAOYSA-N
MW322.90 g/mol
LogP2.05
Rot. Bonds5

About 1-[2-(aminomethyl)piperidin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride

1-[2-(aminomethyl)piperidin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride (PubChem CID 119468814) has the molecular formula C14H27ClN2O2S and a molecular weight of 322.90 g/mol. Its IUPAC name is 1-[2-(aminomethyl)piperidin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)piperidin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
PubChem CID119468814
Molecular FormulaC14H27ClN2O2S
Molecular Weight322.90 g/mol
Exact Mass322.15
IUPAC Name1-[2-(aminomethyl)piperidin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
SMILESCl.NCC1CCCCN1C(=O)CSCC1CCCCO1
InChIInChI=1S/C14H26N2O2S.ClH/c15-9-12-5-1-3-7-16(12)14(17)11-19-10-13-6-2-4-8-18-13;/h12-13H,1-11,15H2;1H
InChIKeyPGJUIKARGWTTST-UHFFFAOYSA-N
XLogP2.05
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.90
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
CID 119375866
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 65159910
1-(2-methylpiperazin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
CID 119472660
N-(2-aminoethyl)-1-[2-(oxan-2-ylmethylsulfanyl)acetyl]piperidine-3-carboxamide;hydrochloride
CID 119481570
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one
CID 119631117
1-[(3S)-3-methylsulfanylazepan-1-yl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]ethanone
CID 124588083
1-[2-(hydroxymethyl)piperidin-1-yl]-3-(oxan-2-yl)propan-1-one
CID 63951763
1-[2-(aminomethyl)piperidin-1-yl]-2-cyclopentylsulfonylethanone;hydrochloride
CID 119466764
1-[2-(chloromethyl)piperidin-1-yl]-2-(oxolan-2-yl)ethanone
CID 65159488
N-(3-aminopropyl)-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 119407916
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone
CID 119638279
(2R)-2-(aminomethyl)piperidine-1-carboxylic acid
CID 67494395

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride (CID 119468814) is 1-[2-(aminomethyl)piperidin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)piperidin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)piperidin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride is Cl.NCC1CCCCN1C(=O)CSCC1CCCCO1.
What is the InChIKey of 1-[2-(aminomethyl)piperidin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride?
The InChIKey is PGJUIKARGWTTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2S.ClH/c15-9-12-5-1-3-7-16(12)14(17)11-19-10-13-6-2-4-8-18-13;/h12-13H,1-11,15H2;1H.
What are the key properties of 1-[2-(aminomethyl)piperidin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride?
1-[2-(aminomethyl)piperidin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride has a molecular weight of 322.90 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)piperidin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride is sourced from PubChem (CID 119468814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).