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

C16H19Cl2N3O3S — CID 119403357

IUPAC2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(Cc1csc(-c2ccc3c(c2)OCO3)n1)N1CCNCC1
InChIInChI=1S/C16H17N3O3S.2ClH/c20-15(19-5-3-17-4-6-19)8-12-9-23-16(18-12)11-1-2-13-14(7-11)22-10-21-13;;/h1-2,7,9,17H,3-6,8,10H2;2*1H
InChIKeyFNECUOQEYQGDNI-UHFFFAOYSA-N
MW404.32 g/mol
LogP2.36
Rot. Bonds3

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

2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone;dihydrochloride (PubChem CID 119403357) has the molecular formula C16H19Cl2N3O3S and a molecular weight of 404.32 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone;dihydrochloride.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone;dihydrochloride
PubChem CID119403357
Molecular FormulaC16H19Cl2N3O3S
Molecular Weight404.32 g/mol
Exact Mass403.05
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(Cc1csc(-c2ccc3c(c2)OCO3)n1)N1CCNCC1
InChIInChI=1S/C16H17N3O3S.2ClH/c20-15(19-5-3-17-4-6-19)8-12-9-23-16(18-12)11-1-2-13-14(7-11)22-10-21-13;;/h1-2,7,9,17H,3-6,8,10H2;2*1H
InChIKeyFNECUOQEYQGDNI-UHFFFAOYSA-N
XLogP2.36
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone;dihydrochloride with MolForge

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride
CID 119473111
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone
CID 39305192
2-(2-phenyl-1,3-thiazol-4-yl)-1-piperazin-1-ylethanone
CID 39286705
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-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone
CID 119402790
1-piperazin-1-yl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 39161804
(2R)-1-[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 119371873
1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone
CID 119415859
2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 119446990

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone;dihydrochloride?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone;dihydrochloride (CID 119403357) is 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone;dihydrochloride.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone;dihydrochloride?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone;dihydrochloride is Cl.Cl.O=C(Cc1csc(-c2ccc3c(c2)OCO3)n1)N1CCNCC1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone;dihydrochloride?
The InChIKey is FNECUOQEYQGDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S.2ClH/c20-15(19-5-3-17-4-6-19)8-12-9-23-16(18-12)11-1-2-13-14(7-11)22-10-21-13;;/h1-2,7,9,17H,3-6,8,10H2;2*1H.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone;dihydrochloride?
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone;dihydrochloride has a molecular weight of 404.32 g/mol, XLogP of 2.36, 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-piperazin-1-ylethanone;dihydrochloride is sourced from PubChem (CID 119403357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).