2-amino-2-(4-hydroxy-1-methylsulfinylpiperidin-4-yl)-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]ethanone

C21H33N3O3S — CID 142479923

IUPAC2-amino-2-(4-hydroxy-1-methylsulfinylpiperidin-4-yl)-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]ethanone
SMILESCc1ccc(CC2CCN(C(=O)C(N)C3(O)CCN(S(C)=O)CC3)CC2)cc1
InChIInChI=1S/C21H33N3O3S/c1-16-3-5-17(6-4-16)15-18-7-11-23(12-8-18)20(25)19(22)21(26)9-13-24(14-10-21)28(2)27/h3-6,18-19,26H,7-15,22H2,1-2H3
InChIKeyHFHMOHMSGPLPLW-UHFFFAOYSA-N
MW407.58 g/mol
LogP1.22
Rot. Bonds5

About 2-amino-2-(4-hydroxy-1-methylsulfinylpiperidin-4-yl)-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]ethanone

2-amino-2-(4-hydroxy-1-methylsulfinylpiperidin-4-yl)-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]ethanone (PubChem CID 142479923) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 2-amino-2-(4-hydroxy-1-methylsulfinylpiperidin-4-yl)-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-2-(4-hydroxy-1-methylsulfinylpiperidin-4-yl)-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]ethanone
PubChem CID142479923
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name2-amino-2-(4-hydroxy-1-methylsulfinylpiperidin-4-yl)-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]ethanone
SMILESCc1ccc(CC2CCN(C(=O)C(N)C3(O)CCN(S(C)=O)CC3)CC2)cc1
InChIInChI=1S/C21H33N3O3S/c1-16-3-5-17(6-4-16)15-18-7-11-23(12-8-18)20(25)19(22)21(26)9-13-24(14-10-21)28(2)27/h3-6,18-19,26H,7-15,22H2,1-2H3
InChIKeyHFHMOHMSGPLPLW-UHFFFAOYSA-N
XLogP1.22
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-2-(4-hydroxy-1-methylsulfinylpiperidin-4-yl)-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

(2R)-2-amino-3-hydroxy-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propan-1-one
CID 142480196
(2R)-2-amino-3-hydroxy-1-[4-[(4-phenylphenyl)methyl]piperidin-1-yl]propan-1-one
CID 142479897
(2S)-2-methyl-1-[4-[(4-phenylphenyl)methyl]piperidin-1-yl]butan-1-one
CID 92757331
(2R)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 103928446
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119262390
(2S)-2-amino-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxypropan-1-one
CID 70755897
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119671897
(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119765846
1-(cyclopropylmethyl)-4-methylbenzene
CID 3282669
2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 119765862
2-bromo-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 107903147
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)hexan-1-one
CID 103830858

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-hydroxy-1-methylsulfinylpiperidin-4-yl)-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-amino-2-(4-hydroxy-1-methylsulfinylpiperidin-4-yl)-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]ethanone (CID 142479923) is 2-amino-2-(4-hydroxy-1-methylsulfinylpiperidin-4-yl)-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-2-(4-hydroxy-1-methylsulfinylpiperidin-4-yl)-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-amino-2-(4-hydroxy-1-methylsulfinylpiperidin-4-yl)-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]ethanone is Cc1ccc(CC2CCN(C(=O)C(N)C3(O)CCN(S(C)=O)CC3)CC2)cc1.
What is the InChIKey of 2-amino-2-(4-hydroxy-1-methylsulfinylpiperidin-4-yl)-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]ethanone?
The InChIKey is HFHMOHMSGPLPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-16-3-5-17(6-4-16)15-18-7-11-23(12-8-18)20(25)19(22)21(26)9-13-24(14-10-21)28(2)27/h3-6,18-19,26H,7-15,22H2,1-2H3.
What are the key properties of 2-amino-2-(4-hydroxy-1-methylsulfinylpiperidin-4-yl)-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]ethanone?
2-amino-2-(4-hydroxy-1-methylsulfinylpiperidin-4-yl)-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]ethanone has a molecular weight of 407.58 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-hydroxy-1-methylsulfinylpiperidin-4-yl)-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 142479923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).