(2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride

C21H27ClN2O2S — CID 154915897

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride
SMILESCc1ccccc1SC1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)CC1.Cl
InChIInChI=1S/C21H26N2O2S.ClH/c1-15-4-2-3-5-20(15)26-18-10-12-23(13-11-18)21(25)19(22)14-16-6-8-17(24)9-7-16;/h2-9,18-19,24H,10-14,22H2,1H3;1H/t19-;/m0./s1
InChIKeyGBXGHKPKORPMCW-FYZYNONXSA-N
MW406.98 g/mol
LogP3.78
Rot. Bonds5

About (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride

(2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride (PubChem CID 154915897) has the molecular formula C21H27ClN2O2S and a molecular weight of 406.98 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride
PubChem CID154915897
Molecular FormulaC21H27ClN2O2S
Molecular Weight406.98 g/mol
Exact Mass406.15
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride
SMILESCc1ccccc1SC1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)CC1.Cl
InChIInChI=1S/C21H26N2O2S.ClH/c1-15-4-2-3-5-20(15)26-18-10-12-23(13-11-18)21(25)19(22)14-16-6-8-17(24)9-7-16;/h2-9,18-19,24H,10-14,22H2,1H3;1H/t19-;/m0./s1
InChIKeyGBXGHKPKORPMCW-FYZYNONXSA-N
XLogP3.78
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.98
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 76891872
(2S)-2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 61148613
2-amino-3-(4-hydroxyphenyl)-1-(4-propylpiperidin-1-yl)propan-1-one
CID 76937313
(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 70065985
2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 76891869
(2S)-2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 61148035
(2R)-2-amino-1-(4-ethylazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 104905212
(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methoxypyrrolidin-1-yl)propan-1-one
CID 103533022
(2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 61148000
(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107222863
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 104905127
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 62230153

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride (CID 154915897) is (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride is Cc1ccccc1SC1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)CC1.Cl.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is GBXGHKPKORPMCW-FYZYNONXSA-N. The full InChI is InChI=1S/C21H26N2O2S.ClH/c1-15-4-2-3-5-20(15)26-18-10-12-23(13-11-18)21(25)19(22)14-16-6-8-17(24)9-7-16;/h2-9,18-19,24H,10-14,22H2,1H3;1H/t19-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride?
(2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 406.98 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 154915897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).