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

C12H19BrN2OS — CID 22671478

IUPAC2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone bromide
SMILESCc1sc[n+](CC(=O)N2CCCCC2)c1C.[Br-]
InChIInChI=1S/C12H19N2OS.BrH/c1-10-11(2)16-9-14(10)8-12(15)13-6-4-3-5-7-13;/h9H,3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyOHFBSVCCNJIHCO-UHFFFAOYSA-M
MW319.27 g/mol
LogP-1.33
Rot. Bonds2

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

2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone bromide (PubChem CID 22671478) has the molecular formula C12H19BrN2OS and a molecular weight of 319.27 g/mol. Its IUPAC name is 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone bromide.

Molecular Properties

Compound Name2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone bromide
PubChem CID22671478
Molecular FormulaC12H19BrN2OS
Molecular Weight319.27 g/mol
Exact Mass318.04
IUPAC Name2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone bromide
SMILESCc1sc[n+](CC(=O)N2CCCCC2)c1C.[Br-]
InChIInChI=1S/C12H19N2OS.BrH/c1-10-11(2)16-9-14(10)8-12(15)13-6-4-3-5-7-13;/h9H,3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyOHFBSVCCNJIHCO-UHFFFAOYSA-M
XLogP-1.33
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 5-1.33
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 bromide?
The IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone bromide (CID 22671478) is 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone bromide.
What is the SMILES notation for 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone bromide?
The canonical SMILES for 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone bromide is Cc1sc[n+](CC(=O)N2CCCCC2)c1C.[Br-].
What is the InChIKey of 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone bromide?
The InChIKey is OHFBSVCCNJIHCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19N2OS.BrH/c1-10-11(2)16-9-14(10)8-12(15)13-6-4-3-5-7-13;/h9H,3-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone bromide?
2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-piperidin-1-ylethanone bromide has a molecular weight of 319.27 g/mol, XLogP of -1.33, 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 bromide is sourced from PubChem (CID 22671478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).