2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(2-methylpiperidin-1-yl)ethanone

C13H21N2OS+ — CID 10131240

IUPAC2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(2-methylpiperidin-1-yl)ethanone
SMILESCc1sc[n+](CC(=O)N2CCCCC2C)c1C
InChIInChI=1S/C13H21N2OS/c1-10-6-4-5-7-15(10)13(16)8-14-9-17-12(3)11(14)2/h9-10H,4-8H2,1-3H3/q+1
InChIKeyWMPUJZZUHKBSSK-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.05
Rot. Bonds2

About 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(2-methylpiperidin-1-yl)ethanone

2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 10131240) has the molecular formula C13H21N2OS+ and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID10131240
Molecular FormulaC13H21N2OS+
Molecular Weight253.39 g/mol
Exact Mass253.14
IUPAC Name2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(2-methylpiperidin-1-yl)ethanone
SMILESCc1sc[n+](CC(=O)N2CCCCC2C)c1C
InChIInChI=1S/C13H21N2OS/c1-10-6-4-5-7-15(10)13(16)8-14-9-17-12(3)11(14)2/h9-10H,4-8H2,1-3H3/q+1
InChIKeyWMPUJZZUHKBSSK-UHFFFAOYSA-N
XLogP2.05
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(2-methylpiperidin-1-yl)ethanone (CID 10131240) is 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(2-methylpiperidin-1-yl)ethanone is Cc1sc[n+](CC(=O)N2CCCCC2C)c1C.
What is the InChIKey of 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is WMPUJZZUHKBSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N2OS/c1-10-6-4-5-7-15(10)13(16)8-14-9-17-12(3)11(14)2/h9-10H,4-8H2,1-3H3/q+1.
What are the key properties of 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(2-methylpiperidin-1-yl)ethanone?
2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 253.39 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 10131240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).