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

C22H28ClFN2OS — CID 119646747

IUPAC1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
SMILESCCNCC1CCN(C(=O)C(Sc2ccccc2F)c2ccccc2)CC1.Cl
InChIInChI=1S/C22H27FN2OS.ClH/c1-2-24-16-17-12-14-25(15-13-17)22(26)21(18-8-4-3-5-9-18)27-20-11-7-6-10-19(20)23;/h3-11,17,21,24H,2,12-16H2,1H3;1H
InChIKeyHKFIITIYWQOYAN-UHFFFAOYSA-N
MW423.00 g/mol
LogP4.93
Rot. Bonds7

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

1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride (PubChem CID 119646747) has the molecular formula C22H28ClFN2OS and a molecular weight of 423.00 g/mol. Its IUPAC name is 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
PubChem CID119646747
Molecular FormulaC22H28ClFN2OS
Molecular Weight423.00 g/mol
Exact Mass422.16
IUPAC Name1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
SMILESCCNCC1CCN(C(=O)C(Sc2ccccc2F)c2ccccc2)CC1.Cl
InChIInChI=1S/C22H27FN2OS.ClH/c1-2-24-16-17-12-14-25(15-13-17)22(26)21(18-8-4-3-5-9-18)27-20-11-7-6-10-19(20)23;/h3-11,17,21,24H,2,12-16H2,1H3;1H
InChIKeyHKFIITIYWQOYAN-UHFFFAOYSA-N
XLogP4.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.00
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119485700
2-ethoxy-1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119644444
1-[4-(aminomethyl)piperidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119423328
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-fluorophenyl)ethanone;hydrochloride
CID 119261261
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride
CID 119647225
2-(2-chlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone;hydrochloride
CID 119541389
1-[4-(aminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119423291
N-[1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119645390
2-(2-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119562919
2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119646213
(2-chloro-3-fluorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646459
1-(4-aminopiperidin-1-yl)-2-phenyl-2-phenylsulfanylethanone
CID 119372814

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
The IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride (CID 119646747) is 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride.
What is the SMILES notation for 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
The canonical SMILES for 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride is CCNCC1CCN(C(=O)C(Sc2ccccc2F)c2ccccc2)CC1.Cl.
What is the InChIKey of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
The InChIKey is HKFIITIYWQOYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2OS.ClH/c1-2-24-16-17-12-14-25(15-13-17)22(26)21(18-8-4-3-5-9-18)27-20-11-7-6-10-19(20)23;/h3-11,17,21,24H,2,12-16H2,1H3;1H.
What are the key properties of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride has a molecular weight of 423.00 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride is sourced from PubChem (CID 119646747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).