2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone

C12H19N2OS+ — CID 10220375

IUPAC2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone
SMILESCc1sc[n+](CC(=O)N2CCCCC2)c1C
InChIInChI=1S/C12H19N2OS/c1-10-11(2)16-9-14(10)8-12(15)13-6-4-3-5-7-13/h9H,3-8H2,1-2H3/q+1
InChIKeyZJWFKIGDSAYRSB-UHFFFAOYSA-N
MW239.36 g/mol
LogP1.66
Rot. Bonds2

About 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone

2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone (PubChem CID 10220375) has the molecular formula C12H19N2OS+ and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone
PubChem CID10220375
Molecular FormulaC12H19N2OS+
Molecular Weight239.36 g/mol
Exact Mass239.12
IUPAC Name2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone
SMILESCc1sc[n+](CC(=O)N2CCCCC2)c1C
InChIInChI=1S/C12H19N2OS/c1-10-11(2)16-9-14(10)8-12(15)13-6-4-3-5-7-13/h9H,3-8H2,1-2H3/q+1
InChIKeyZJWFKIGDSAYRSB-UHFFFAOYSA-N
XLogP1.66
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.66
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-piperidin-1-ylethanone?
The IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone (CID 10220375) is 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone is Cc1sc[n+](CC(=O)N2CCCCC2)c1C.
What is the InChIKey of 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone?
The InChIKey is ZJWFKIGDSAYRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N2OS/c1-10-11(2)16-9-14(10)8-12(15)13-6-4-3-5-7-13/h9H,3-8H2,1-2H3/q+1.
What are the key properties of 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone?
2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone has a molecular weight of 239.36 g/mol, XLogP of 1.66, 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-piperidin-1-ylethanone is sourced from PubChem (CID 10220375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).