1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride

C16H24Cl2N2OS — CID 119594372

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride
SMILESCC(N)C1CCCN(C(=O)CCSc2ccc(Cl)cc2)C1.Cl
InChIInChI=1S/C16H23ClN2OS.ClH/c1-12(18)13-3-2-9-19(11-13)16(20)8-10-21-15-6-4-14(17)5-7-15;/h4-7,12-13H,2-3,8-11,18H2,1H3;1H
InChIKeyPLDOMDYPGSFQOA-UHFFFAOYSA-N
MW363.35 g/mol
LogP3.83
Rot. Bonds5

About 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride

1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride (PubChem CID 119594372) 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]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride
PubChem CID119594372
Molecular FormulaC16H24Cl2N2OS
Molecular Weight363.35 g/mol
Exact Mass362.10
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride
SMILESCC(N)C1CCCN(C(=O)CCSc2ccc(Cl)cc2)C1.Cl
InChIInChI=1S/C16H23ClN2OS.ClH/c1-12(18)13-3-2-9-19(11-13)16(20)8-10-21-15-6-4-14(17)5-7-15;/h4-7,12-13H,2-3,8-11,18H2,1H3;1H
InChIKeyPLDOMDYPGSFQOA-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)sulfanyl-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 115966123
4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119488253
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-tert-butylphenyl)sulfanylethanone
CID 119594473
4-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one
CID 112762882
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 125119704
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride
CID 119594432
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one
CID 125135434
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one
CID 125146834
N-[2-(4-chlorophenyl)sulfanylethyl]-3-(1-hydroxyethyl)piperidine-1-carboxamide
CID 75386473
1-[3-(1-aminoethyl)piperidin-1-yl]-3-butylsulfanylpropan-1-one;hydrochloride
CID 119596848
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-chlorophenyl)propan-1-one
CID 125146242
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
CID 166203322

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride (CID 119594372) is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride is CC(N)C1CCCN(C(=O)CCSc2ccc(Cl)cc2)C1.Cl.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride?
The InChIKey is PLDOMDYPGSFQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2OS.ClH/c1-12(18)13-3-2-9-19(11-13)16(20)8-10-21-15-6-4-14(17)5-7-15;/h4-7,12-13H,2-3,8-11,18H2,1H3;1H.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride?
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride has a molecular weight of 363.35 g/mol, XLogP of 3.83, 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]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride is sourced from PubChem (CID 119594372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).