2-(1-ethylpiperidin-1-ium-4-yl)-4-(4-methylphenyl)-1,3-thiazole

C17H23N2S+ — CID 7038475

IUPAC2-(1-ethylpiperidin-1-ium-4-yl)-4-(4-methylphenyl)-1,3-thiazole
SMILESCC[NH+]1CCC(c2nc(-c3ccc(C)cc3)cs2)CC1
InChIInChI=1S/C17H22N2S/c1-3-19-10-8-15(9-11-19)17-18-16(12-20-17)14-6-4-13(2)5-7-14/h4-7,12,15H,3,8-11H2,1-2H3/p+1
InChIKeyJLXCFMPSUIUPDI-UHFFFAOYSA-O
MW287.45 g/mol
LogP2.90
Rot. Bonds3

About 2-(1-ethylpiperidin-1-ium-4-yl)-4-(4-methylphenyl)-1,3-thiazole

2-(1-ethylpiperidin-1-ium-4-yl)-4-(4-methylphenyl)-1,3-thiazole (PubChem CID 7038475) has the molecular formula C17H23N2S+ and a molecular weight of 287.45 g/mol. Its IUPAC name is 2-(1-ethylpiperidin-1-ium-4-yl)-4-(4-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(1-ethylpiperidin-1-ium-4-yl)-4-(4-methylphenyl)-1,3-thiazole
PubChem CID7038475
Molecular FormulaC17H23N2S+
Molecular Weight287.45 g/mol
Exact Mass287.16
IUPAC Name2-(1-ethylpiperidin-1-ium-4-yl)-4-(4-methylphenyl)-1,3-thiazole
SMILESCC[NH+]1CCC(c2nc(-c3ccc(C)cc3)cs2)CC1
InChIInChI=1S/C17H22N2S/c1-3-19-10-8-15(9-11-19)17-18-16(12-20-17)14-6-4-13(2)5-7-14/h4-7,12,15H,3,8-11H2,1-2H3/p+1
InChIKeyJLXCFMPSUIUPDI-UHFFFAOYSA-O
XLogP2.90
TPSA17.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpiperidin-1-ium-4-yl)-4-(4-methylphenyl)-1,3-thiazole?
The IUPAC name of 2-(1-ethylpiperidin-1-ium-4-yl)-4-(4-methylphenyl)-1,3-thiazole (CID 7038475) is 2-(1-ethylpiperidin-1-ium-4-yl)-4-(4-methylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-(1-ethylpiperidin-1-ium-4-yl)-4-(4-methylphenyl)-1,3-thiazole?
The canonical SMILES for 2-(1-ethylpiperidin-1-ium-4-yl)-4-(4-methylphenyl)-1,3-thiazole is CC[NH+]1CCC(c2nc(-c3ccc(C)cc3)cs2)CC1.
What is the InChIKey of 2-(1-ethylpiperidin-1-ium-4-yl)-4-(4-methylphenyl)-1,3-thiazole?
The InChIKey is JLXCFMPSUIUPDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22N2S/c1-3-19-10-8-15(9-11-19)17-18-16(12-20-17)14-6-4-13(2)5-7-14/h4-7,12,15H,3,8-11H2,1-2H3/p+1.
What are the key properties of 2-(1-ethylpiperidin-1-ium-4-yl)-4-(4-methylphenyl)-1,3-thiazole?
2-(1-ethylpiperidin-1-ium-4-yl)-4-(4-methylphenyl)-1,3-thiazole has a molecular weight of 287.45 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpiperidin-1-ium-4-yl)-4-(4-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 7038475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).