1-[4-(aminomethyl)piperidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride

C20H23ClF2N2OS — CID 119423328

IUPAC1-[4-(aminomethyl)piperidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)C(Sc2cc(F)ccc2F)c2ccccc2)CC1
InChIInChI=1S/C20H22F2N2OS.ClH/c21-16-6-7-17(22)18(12-16)26-19(15-4-2-1-3-5-15)20(25)24-10-8-14(13-23)9-11-24;/h1-7,12,14,19H,8-11,13,23H2;1H
InChIKeyXYBAFQKZDWDVOL-UHFFFAOYSA-N
MW412.93 g/mol
LogP4.42
Rot. Bonds5

About 1-[4-(aminomethyl)piperidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride

1-[4-(aminomethyl)piperidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride (PubChem CID 119423328) has the molecular formula C20H23ClF2N2OS and a molecular weight of 412.93 g/mol. Its IUPAC name is 1-[4-(aminomethyl)piperidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(aminomethyl)piperidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
PubChem CID119423328
Molecular FormulaC20H23ClF2N2OS
Molecular Weight412.93 g/mol
Exact Mass412.12
IUPAC Name1-[4-(aminomethyl)piperidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)C(Sc2cc(F)ccc2F)c2ccccc2)CC1
InChIInChI=1S/C20H22F2N2OS.ClH/c21-16-6-7-17(22)18(12-16)26-19(15-4-2-1-3-5-15)20(25)24-10-8-14(13-23)9-11-24;/h1-7,12,14,19H,8-11,13,23H2;1H
InChIKeyXYBAFQKZDWDVOL-UHFFFAOYSA-N
XLogP4.42
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(aminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119423291
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119485700
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone
CID 120818251
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 120808146
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119484677
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone;hydrochloride
CID 119483222
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119646747
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119484659
2-(2,4-difluorophenyl)sulfanyl-2-phenyl-1-piperazin-1-ylethanone
CID 119402882
1-(4-aminopiperidin-1-yl)-2-phenyl-2-phenylsulfanylethanone
CID 119372814
1-(4-aminopiperidin-1-yl)-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone
CID 119374247
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone;hydrochloride
CID 119484302

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
The IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride (CID 119423328) is 1-[4-(aminomethyl)piperidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride.
What is the SMILES notation for 1-[4-(aminomethyl)piperidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
The canonical SMILES for 1-[4-(aminomethyl)piperidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride is Cl.NCC1CCN(C(=O)C(Sc2cc(F)ccc2F)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(aminomethyl)piperidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
The InChIKey is XYBAFQKZDWDVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2OS.ClH/c21-16-6-7-17(22)18(12-16)26-19(15-4-2-1-3-5-15)20(25)24-10-8-14(13-23)9-11-24;/h1-7,12,14,19H,8-11,13,23H2;1H.
What are the key properties of 1-[4-(aminomethyl)piperidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
1-[4-(aminomethyl)piperidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride has a molecular weight of 412.93 g/mol, XLogP of 4.42, 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-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride is sourced from PubChem (CID 119423328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).