1-[4-(aminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride

C20H24ClFN2OS — CID 119423291

IUPAC1-[4-(aminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)C(Sc2ccc(F)cc2)c2ccccc2)CC1
InChIInChI=1S/C20H23FN2OS.ClH/c21-17-6-8-18(9-7-17)25-19(16-4-2-1-3-5-16)20(24)23-12-10-15(14-22)11-13-23;/h1-9,15,19H,10-14,22H2;1H
InChIKeyAIDIGUSJFQGVAC-UHFFFAOYSA-N
MW394.94 g/mol
LogP4.28
Rot. Bonds5

About 1-[4-(aminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride

1-[4-(aminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride (PubChem CID 119423291) has the molecular formula C20H24ClFN2OS and a molecular weight of 394.94 g/mol. Its IUPAC name is 1-[4-(aminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(aminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
PubChem CID119423291
Molecular FormulaC20H24ClFN2OS
Molecular Weight394.94 g/mol
Exact Mass394.13
IUPAC Name1-[4-(aminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)C(Sc2ccc(F)cc2)c2ccccc2)CC1
InChIInChI=1S/C20H23FN2OS.ClH/c21-17-6-8-18(9-7-17)25-19(16-4-2-1-3-5-16)20(24)23-12-10-15(14-22)11-13-23;/h1-9,15,19H,10-14,22H2;1H
InChIKeyAIDIGUSJFQGVAC-UHFFFAOYSA-N
XLogP4.28
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.94
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(aminomethyl)piperidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119423328
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone;hydrochloride
CID 119483222
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119484677
1-(4-aminopiperidin-1-yl)-2-phenyl-2-phenylsulfanylethanone
CID 119372814
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119485700
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 120657357
1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone
CID 119409196
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119484659
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119646747
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
CID 119485209
ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
CID 95573889
1-[2-(4-fluorophenyl)sulfanylbutanoyl]piperidine-4-carboxylic acid
CID 141014181

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
The IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride (CID 119423291) is 1-[4-(aminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride.
What is the SMILES notation for 1-[4-(aminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
The canonical SMILES for 1-[4-(aminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride is Cl.NCC1CCN(C(=O)C(Sc2ccc(F)cc2)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(aminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
The InChIKey is AIDIGUSJFQGVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2OS.ClH/c21-17-6-8-18(9-7-17)25-19(16-4-2-1-3-5-16)20(24)23-12-10-15(14-22)11-13-23;/h1-9,15,19H,10-14,22H2;1H.
What are the key properties of 1-[4-(aminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
1-[4-(aminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride has a molecular weight of 394.94 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride is sourced from PubChem (CID 119423291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).