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

C17H21Cl2N3O3S — CID 120570866

IUPAC[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride
SMILESCC1NCCN(C(=O)c2csc(-c3ccc4c(c3)OCO4)n2)C1C.Cl.Cl
InChIInChI=1S/C17H19N3O3S.2ClH/c1-10-11(2)20(6-5-18-10)17(21)13-8-24-16(19-13)12-3-4-14-15(7-12)23-9-22-14;;/h3-4,7-8,10-11,18H,5-6,9H2,1-2H3;2*1H
InChIKeyFQTCITCBTHWFAH-UHFFFAOYSA-N
MW418.35 g/mol
LogP3.20
Rot. Bonds2

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

[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride (PubChem CID 120570866) has the molecular formula C17H21Cl2N3O3S and a molecular weight of 418.35 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride
PubChem CID120570866
Molecular FormulaC17H21Cl2N3O3S
Molecular Weight418.35 g/mol
Exact Mass417.07
IUPAC Name[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride
SMILESCC1NCCN(C(=O)c2csc(-c3ccc4c(c3)OCO4)n2)C1C.Cl.Cl
InChIInChI=1S/C17H19N3O3S.2ClH/c1-10-11(2)20(6-5-18-10)17(21)13-8-24-16(19-13)12-3-4-14-15(7-12)23-9-22-14;;/h3-4,7-8,10-11,18H,5-6,9H2,1-2H3;2*1H
InChIKeyFQTCITCBTHWFAH-UHFFFAOYSA-N
XLogP3.20
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120570547
(4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119374811
(2,3-dimethylpiperazin-1-yl)-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 120569866
[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 120570853
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119561840
4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid
CID 119216582
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride
CID 119473111
2-[4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
CID 119210699
[3-(aminomethyl)pyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119485198
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 120808884
1-(2,3-dimethylpiperazin-1-yl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethanone
CID 120572827
1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone
CID 119415859

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride (CID 120570866) is [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride is CC1NCCN(C(=O)c2csc(-c3ccc4c(c3)OCO4)n2)C1C.Cl.Cl.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride?
The InChIKey is FQTCITCBTHWFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S.2ClH/c1-10-11(2)20(6-5-18-10)17(21)13-8-24-16(19-13)12-3-4-14-15(7-12)23-9-22-14;;/h3-4,7-8,10-11,18H,5-6,9H2,1-2H3;2*1H.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride?
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride has a molecular weight of 418.35 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 120570866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).