1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride

C16H24Cl2N2OS — CID 119593293

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)CSCc2cccc(Cl)c2)C1.Cl
InChIInChI=1S/C16H23ClN2OS.ClH/c1-12(18)14-5-3-7-19(9-14)16(20)11-21-10-13-4-2-6-15(17)8-13;/h2,4,6,8,12,14H,3,5,7,9-11,18H2,1H3;1H
InChIKeyKOGDHVZNJRVEHP-UHFFFAOYSA-N
MW363.35 g/mol
LogP3.58
Rot. Bonds5

About 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride

1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride (PubChem CID 119593293) has the molecular formula C16H24Cl2N2OS and a molecular weight of 363.35 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
PubChem CID119593293
Molecular FormulaC16H24Cl2N2OS
Molecular Weight363.35 g/mol
Exact Mass362.10
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)CSCc2cccc(Cl)c2)C1.Cl
InChIInChI=1S/C16H23ClN2OS.ClH/c1-12(18)14-5-3-7-19(9-14)16(20)11-21-10-13-4-2-6-15(17)8-13;/h2,4,6,8,12,14H,3,5,7,9-11,18H2,1H3;1H
InChIKeyKOGDHVZNJRVEHP-UHFFFAOYSA-N
XLogP3.58
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119488406
(3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81127577
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride
CID 119592777
methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate
CID 112733586
2-[(3-chlorophenyl)methylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 112791423
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 95357592
2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115775312
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 95357594
2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86891190
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119594372
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-bromo-4-chlorophenyl)ethanone
CID 125147046
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 78778947

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride (CID 119593293) is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride is CC(N)C1CCCN(C(=O)CSCc2cccc(Cl)c2)C1.Cl.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride?
The InChIKey is KOGDHVZNJRVEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2OS.ClH/c1-12(18)14-5-3-7-19(9-14)16(20)11-21-10-13-4-2-6-15(17)8-13;/h2,4,6,8,12,14H,3,5,7,9-11,18H2,1H3;1H.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride?
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride has a molecular weight of 363.35 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride is sourced from PubChem (CID 119593293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).