2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride

C17H21Cl2N3O3S — CID 119473111

IUPAC2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride
SMILESCC1CNCCN1C(=O)Cc1csc(-c2ccc3c(c2)OCO3)n1.Cl.Cl
InChIInChI=1S/C17H19N3O3S.2ClH/c1-11-8-18-4-5-20(11)16(21)7-13-9-24-17(19-13)12-2-3-14-15(6-12)23-10-22-14;;/h2-3,6,9,11,18H,4-5,7-8,10H2,1H3;2*1H
InChIKeyLWBUYXVCHFLVPU-UHFFFAOYSA-N
MW418.35 g/mol
LogP2.75
Rot. Bonds3

About 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride

2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride (PubChem CID 119473111) has the molecular formula C17H21Cl2N3O3S and a molecular weight of 418.35 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride
PubChem CID119473111
Molecular FormulaC17H21Cl2N3O3S
Molecular Weight418.35 g/mol
Exact Mass417.07
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride
SMILESCC1CNCCN1C(=O)Cc1csc(-c2ccc3c(c2)OCO3)n1.Cl.Cl
InChIInChI=1S/C17H19N3O3S.2ClH/c1-11-8-18-4-5-20(11)16(21)7-13-9-24-17(19-13)12-2-3-14-15(6-12)23-10-22-14;;/h2-3,6,9,11,18H,4-5,7-8,10H2,1H3;2*1H
InChIKeyLWBUYXVCHFLVPU-UHFFFAOYSA-N
XLogP2.75
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone;dihydrochloride
CID 119403357
(2R)-1-[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 119371873
2-(5-methyl-1,2-oxazol-3-yl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119470790
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride
CID 120570866
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride
CID 119471680
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 119647798
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-(2-piperazin-1-ylethyl)acetamide
CID 119448635
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride
CID 119394025
2-(1,3-benzodioxol-5-yl)-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole
CID 120968502
1-(2,3-dimethylpiperazin-1-yl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethanone
CID 120572827
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-(2-methylpiperazin-1-yl)methanone;dihydrochloride
CID 119470971

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride (CID 119473111) is 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride is CC1CNCCN1C(=O)Cc1csc(-c2ccc3c(c2)OCO3)n1.Cl.Cl.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride?
The InChIKey is LWBUYXVCHFLVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S.2ClH/c1-11-8-18-4-5-20(11)16(21)7-13-9-24-17(19-13)12-2-3-14-15(6-12)23-10-22-14;;/h2-3,6,9,11,18H,4-5,7-8,10H2,1H3;2*1H.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride?
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride has a molecular weight of 418.35 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride is sourced from PubChem (CID 119473111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).