3-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidin-4-one;hydrochloride

C12H22ClN3O2S — CID 120818727

IUPAC3-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidin-4-one;hydrochloride
SMILESCC1(C)CN(C(=O)CN2CSCC2=O)CCC1N.Cl
InChIInChI=1S/C12H21N3O2S.ClH/c1-12(2)7-14(4-3-9(12)13)10(16)5-15-8-18-6-11(15)17;/h9H,3-8,13H2,1-2H3;1H
InChIKeyMCSOUXFZDBBACC-UHFFFAOYSA-N
MW307.85 g/mol
LogP0.53
Rot. Bonds2

About 3-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidin-4-one;hydrochloride

3-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidin-4-one;hydrochloride (PubChem CID 120818727) has the molecular formula C12H22ClN3O2S and a molecular weight of 307.85 g/mol. Its IUPAC name is 3-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidin-4-one;hydrochloride
PubChem CID120818727
Molecular FormulaC12H22ClN3O2S
Molecular Weight307.85 g/mol
Exact Mass307.11
IUPAC Name3-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidin-4-one;hydrochloride
SMILESCC1(C)CN(C(=O)CN2CSCC2=O)CCC1N.Cl
InChIInChI=1S/C12H21N3O2S.ClH/c1-12(2)7-14(4-3-9(12)13)10(16)5-15-8-18-6-11(15)17;/h9H,3-8,13H2,1-2H3;1H
InChIKeyMCSOUXFZDBBACC-UHFFFAOYSA-N
XLogP0.53
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(azetidin-1-yl)-2-oxoethyl]-1,3-thiazolidin-4-one
CID 128848247
4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
CID 120814461
1-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 120817801
3-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 120814508
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3,3-dimethylpentan-1-one;hydrochloride
CID 120819086
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(oxan-4-yl)ethanone;hydrochloride
CID 120817590
3-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 120816912
3-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1,3-thiazolidin-4-one
CID 63764134
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(1-methylpiperidin-4-yl)ethanone
CID 115276675
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-methoxyethoxy)ethanone;hydrochloride
CID 120814620
N-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methylmethanesulfonamide;hydrochloride
CID 120820193
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride
CID 120816541

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidin-4-one;hydrochloride?
The IUPAC name of 3-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidin-4-one;hydrochloride (CID 120818727) is 3-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidin-4-one;hydrochloride.
What is the SMILES notation for 3-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidin-4-one;hydrochloride?
The canonical SMILES for 3-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidin-4-one;hydrochloride is CC1(C)CN(C(=O)CN2CSCC2=O)CCC1N.Cl.
What is the InChIKey of 3-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidin-4-one;hydrochloride?
The InChIKey is MCSOUXFZDBBACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S.ClH/c1-12(2)7-14(4-3-9(12)13)10(16)5-15-8-18-6-11(15)17;/h9H,3-8,13H2,1-2H3;1H.
What are the key properties of 3-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidin-4-one;hydrochloride?
3-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidin-4-one;hydrochloride has a molecular weight of 307.85 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidin-4-one;hydrochloride is sourced from PubChem (CID 120818727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).