1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-hydroxyphenyl)sulfanylethanone;hydrochloride

C15H23ClN2O2S — CID 120819007

IUPAC1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-hydroxyphenyl)sulfanylethanone;hydrochloride
SMILESCC1(C)CN(C(=O)CSc2ccc(O)cc2)CCC1N.Cl
InChIInChI=1S/C15H22N2O2S.ClH/c1-15(2)10-17(8-7-13(15)16)14(19)9-20-12-5-3-11(18)4-6-12;/h3-6,13,18H,7-10,16H2,1-2H3;1H
InChIKeyYBPHXDCZKDNPFR-UHFFFAOYSA-N
MW330.88 g/mol
LogP2.49
Rot. Bonds3

About 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-hydroxyphenyl)sulfanylethanone;hydrochloride

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-hydroxyphenyl)sulfanylethanone;hydrochloride (PubChem CID 120819007) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-hydroxyphenyl)sulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-hydroxyphenyl)sulfanylethanone;hydrochloride
PubChem CID120819007
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-hydroxyphenyl)sulfanylethanone;hydrochloride
SMILESCC1(C)CN(C(=O)CSc2ccc(O)cc2)CCC1N.Cl
InChIInChI=1S/C15H22N2O2S.ClH/c1-15(2)10-17(8-7-13(15)16)14(19)9-20-12-5-3-11(18)4-6-12;/h3-6,13,18H,7-10,16H2,1-2H3;1H
InChIKeyYBPHXDCZKDNPFR-UHFFFAOYSA-N
XLogP2.49
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-hydroxyphenyl)sulfanyl-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119543687
2-(4-hydroxyphenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 61031200
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone;hydrochloride
CID 120816781
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride
CID 120814691
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride
CID 120816541
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one;hydrochloride
CID 120816468
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-phenylpropan-1-one
CID 115269770
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-methylphenyl)ethanone
CID 115269778
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(oxan-4-yl)ethanone;hydrochloride
CID 120817590
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3,3-dimethylpentan-1-one;hydrochloride
CID 120819086
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-phenylbutane-1,4-dione
CID 120816946
1-[2-(4-hydroxyphenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 61030828

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-hydroxyphenyl)sulfanylethanone;hydrochloride?
The IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-hydroxyphenyl)sulfanylethanone;hydrochloride (CID 120819007) is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-hydroxyphenyl)sulfanylethanone;hydrochloride.
What is the SMILES notation for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-hydroxyphenyl)sulfanylethanone;hydrochloride?
The canonical SMILES for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-hydroxyphenyl)sulfanylethanone;hydrochloride is CC1(C)CN(C(=O)CSc2ccc(O)cc2)CCC1N.Cl.
What is the InChIKey of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-hydroxyphenyl)sulfanylethanone;hydrochloride?
The InChIKey is YBPHXDCZKDNPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S.ClH/c1-15(2)10-17(8-7-13(15)16)14(19)9-20-12-5-3-11(18)4-6-12;/h3-6,13,18H,7-10,16H2,1-2H3;1H.
What are the key properties of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-hydroxyphenyl)sulfanylethanone;hydrochloride?
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-hydroxyphenyl)sulfanylethanone;hydrochloride has a molecular weight of 330.88 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-hydroxyphenyl)sulfanylethanone;hydrochloride is sourced from PubChem (CID 120819007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).