1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one

C17H25FN2OS — CID 119593716

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
SMILESCC(CSc1ccc(F)cc1)C(=O)N1CCCC(C(C)N)C1
InChIInChI=1S/C17H25FN2OS/c1-12(11-22-16-7-5-15(18)6-8-16)17(21)20-9-3-4-14(10-20)13(2)19/h5-8,12-14H,3-4,9-11,19H2,1-2H3
InChIKeyYAGBJZUEJSXADG-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.14
Rot. Bonds5

About 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one

1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one (PubChem CID 119593716) has the molecular formula C17H25FN2OS and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
PubChem CID119593716
Molecular FormulaC17H25FN2OS
Molecular Weight324.47 g/mol
Exact Mass324.17
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
SMILESCC(CSc1ccc(F)cc1)C(=O)N1CCCC(C(C)N)C1
InChIInChI=1S/C17H25FN2OS/c1-12(11-22-16-7-5-15(18)6-8-16)17(21)20-9-3-4-14(10-20)13(2)19/h5-8,12-14H,3-4,9-11,19H2,1-2H3
InChIKeyYAGBJZUEJSXADG-UHFFFAOYSA-N
XLogP3.14
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one;hydrochloride
CID 119410247
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
CID 119636008
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one;hydrochloride
CID 119636007
(2S)-1-[(3S)-3-aminopiperidin-1-yl]-2-methyl-3-phenylsulfanylpropan-1-one
CID 124594002
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
CID 120656919
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-tert-butylphenyl)sulfanylethanone
CID 119594473
1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 119592618
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride
CID 119594432
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 77015524
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119594372
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 124691260
1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 119593930

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one (CID 119593716) is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one is CC(CSc1ccc(F)cc1)C(=O)N1CCCC(C(C)N)C1.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one?
The InChIKey is YAGBJZUEJSXADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2OS/c1-12(11-22-16-7-5-15(18)6-8-16)17(21)20-9-3-4-14(10-20)13(2)19/h5-8,12-14H,3-4,9-11,19H2,1-2H3.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one?
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one has a molecular weight of 324.47 g/mol, XLogP of 3.14, 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-fluorophenyl)sulfanyl-2-methylpropan-1-one is sourced from PubChem (CID 119593716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).