1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one

C17H25ClN2O2S — CID 119662797

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one
SMILESNCCCOC1CCN(C(=O)CCSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H25ClN2O2S/c18-14-2-4-16(5-3-14)23-13-8-17(21)20-10-6-15(7-11-20)22-12-1-9-19/h2-5,15H,1,6-13,19H2
InChIKeyXCKYXDHVEYLIIZ-UHFFFAOYSA-N
MW356.92 g/mol
LogP3.18
Rot. Bonds8

About 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one

1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one (PubChem CID 119662797) has the molecular formula C17H25ClN2O2S and a molecular weight of 356.92 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one
PubChem CID119662797
Molecular FormulaC17H25ClN2O2S
Molecular Weight356.92 g/mol
Exact Mass356.13
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one
SMILESNCCCOC1CCN(C(=O)CCSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H25ClN2O2S/c18-14-2-4-16(5-3-14)23-13-8-17(21)20-10-6-15(7-11-20)22-12-1-9-19/h2-5,15H,1,6-13,19H2
InChIKeyXCKYXDHVEYLIIZ-UHFFFAOYSA-N
XLogP3.18
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.92
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(3-aminopropoxy)piperidin-1-yl]-4-oxobutyl]-4-chlorobenzamide
CID 119663213
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride
CID 119664051
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride
CID 119662845
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 119661511
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone;hydrochloride
CID 119661510
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone
CID 79736993
1-[4-(3-aminopropoxy)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
CID 119662263
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119662804
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone;hydrochloride
CID 86813278
4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119560247
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one
CID 119663099
4-(4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylbutan-1-one
CID 60629339

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one (CID 119662797) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one is NCCCOC1CCN(C(=O)CCSc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one?
The InChIKey is XCKYXDHVEYLIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2S/c18-14-2-4-16(5-3-14)23-13-8-17(21)20-10-6-15(7-11-20)22-12-1-9-19/h2-5,15H,1,6-13,19H2.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one?
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one has a molecular weight of 356.92 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 119662797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).