4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole

C16H20N3O2S+ — CID 8008780

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole
SMILESC[NH+]1CCN(c2nc(-c3ccc4c(c3)OCCO4)cs2)CC1
InChIInChI=1S/C16H19N3O2S/c1-18-4-6-19(7-5-18)16-17-13(11-22-16)12-2-3-14-15(10-12)21-9-8-20-14/h2-3,10-11H,4-9H2,1H3/p+1
InChIKeyWAXTZQZEISKELT-UHFFFAOYSA-O
MW318.42 g/mol
LogP0.92
Rot. Bonds2

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole (PubChem CID 8008780) has the molecular formula C16H20N3O2S+ and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole
PubChem CID8008780
Molecular FormulaC16H20N3O2S+
Molecular Weight318.42 g/mol
Exact Mass318.13
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole
SMILESC[NH+]1CCN(c2nc(-c3ccc4c(c3)OCCO4)cs2)CC1
InChIInChI=1S/C16H19N3O2S/c1-18-4-6-19(7-5-18)16-17-13(11-22-16)12-2-3-14-15(10-12)21-9-8-20-14/h2-3,10-11H,4-9H2,1H3/p+1
InChIKeyWAXTZQZEISKELT-UHFFFAOYSA-O
XLogP0.92
TPSA39.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole with MolForge

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Related Compounds

4-[2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 8895584
4-(1,3-benzodioxol-5-yl)-2-(4-methylpiperidin-1-yl)-1,3-thiazole
CID 60528777
2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole
CID 2811159
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
CID 2525060
4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole
CID 9268073
2-(4-methylpiperazin-4-ium-1-yl)-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole
CID 9343804
1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanamine
CID 5160609
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methanethiol
CID 116965872
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methyl]morpholine
CID 125130299
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1,3-thiazol-2-amine
CID 9441746
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3880406
N-[1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 6489771

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole (CID 8008780) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole is C[NH+]1CCN(c2nc(-c3ccc4c(c3)OCCO4)cs2)CC1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole?
The InChIKey is WAXTZQZEISKELT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19N3O2S/c1-18-4-6-19(7-5-18)16-17-13(11-22-16)12-2-3-14-15(10-12)21-9-8-20-14/h2-3,10-11H,4-9H2,1H3/p+1.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole has a molecular weight of 318.42 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole is sourced from PubChem (CID 8008780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).