2-[2-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate

C18H22N2O2S — CID 39159726

IUPAC2-[2-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate
SMILESCC1CC[NH+](Cc2ccc(-c3nc(CC(=O)[O-])cs3)cc2)CC1
InChIInChI=1S/C18H22N2O2S/c1-13-6-8-20(9-7-13)11-14-2-4-15(5-3-14)18-19-16(12-23-18)10-17(21)22/h2-5,12-13H,6-11H2,1H3,(H,21,22)
InChIKeyQMNKQCNBGZBLHL-UHFFFAOYSA-N
MW330.45 g/mol
LogP0.92
Rot. Bonds5

About 2-[2-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate

2-[2-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate (PubChem CID 39159726) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 2-[2-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name2-[2-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate
PubChem CID39159726
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name2-[2-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate
SMILESCC1CC[NH+](Cc2ccc(-c3nc(CC(=O)[O-])cs3)cc2)CC1
InChIInChI=1S/C18H22N2O2S/c1-13-6-8-20(9-7-13)11-14-2-4-15(5-3-14)18-19-16(12-23-18)10-17(21)22/h2-5,12-13H,6-11H2,1H3,(H,21,22)
InChIKeyQMNKQCNBGZBLHL-UHFFFAOYSA-N
XLogP0.92
TPSA57.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 39159584
2-[2-[4-[(diethylazaniumyl)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 39159760
sodium 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 4671727
2-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 39160357
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 9488628
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 9488626
2-[2-[4-[(4-phenylphenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 7745304
1-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 115089550
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 55583411
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 18593828
1-(3,5-dimethylpiperidin-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone
CID 112772042
2-[2-[4-[(2-tert-butyl-4-methylphenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 7745299

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of 2-[2-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate (CID 39159726) is 2-[2-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for 2-[2-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for 2-[2-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate is CC1CC[NH+](Cc2ccc(-c3nc(CC(=O)[O-])cs3)cc2)CC1.
What is the InChIKey of 2-[2-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is QMNKQCNBGZBLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-13-6-8-20(9-7-13)11-14-2-4-15(5-3-14)18-19-16(12-23-18)10-17(21)22/h2-5,12-13H,6-11H2,1H3,(H,21,22).
What are the key properties of 2-[2-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate?
2-[2-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 330.45 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 39159726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).