3-(4-fluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one

C16H23FN2OS — CID 119397977

IUPAC3-(4-fluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
SMILESCNCC1CCCN(C(=O)CCSc2ccc(F)cc2)C1
InChIInChI=1S/C16H23FN2OS/c1-18-11-13-3-2-9-19(12-13)16(20)8-10-21-15-6-4-14(17)5-7-15/h4-7,13,18H,2-3,8-12H2,1H3
InChIKeyXLXZOLWLUSLITJ-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.77
Rot. Bonds6

About 3-(4-fluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one

3-(4-fluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one (PubChem CID 119397977) has the molecular formula C16H23FN2OS and a molecular weight of 310.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
PubChem CID119397977
Molecular FormulaC16H23FN2OS
Molecular Weight310.44 g/mol
Exact Mass310.15
IUPAC Name3-(4-fluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
SMILESCNCC1CCCN(C(=O)CCSc2ccc(F)cc2)C1
InChIInChI=1S/C16H23FN2OS/c1-18-11-13-3-2-9-19(12-13)16(20)8-10-21-15-6-4-14(17)5-7-15/h4-7,13,18H,2-3,8-12H2,1H3
InChIKeyXLXZOLWLUSLITJ-UHFFFAOYSA-N
XLogP2.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-fluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-fluorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119492388
3-(4-fluorophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119395905
4-(4-bromophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119396263
(3R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 81126736
3-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62372547
4-(4-chlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119538900
(4-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397460
ethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate
CID 102603469
2-(4-ethoxyphenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119396535
1-[3-(methylaminomethyl)piperidin-1-yl]-3-sulfanylpropan-1-one
CID 107024102
[1-(4-fluorophenyl)cyclopentyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119398088
(E)-3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one
CID 132969898

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one (CID 119397977) is 3-(4-fluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one is CNCC1CCCN(C(=O)CCSc2ccc(F)cc2)C1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The InChIKey is XLXZOLWLUSLITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2OS/c1-18-11-13-3-2-9-19(12-13)16(20)8-10-21-15-6-4-14(17)5-7-15/h4-7,13,18H,2-3,8-12H2,1H3.
What are the key properties of 3-(4-fluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one?
3-(4-fluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one has a molecular weight of 310.44 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 119397977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).