1,3-benzodioxol-5-yl-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride

C20H20ClN3O3S2 — CID 71780263

IUPAC1,3-benzodioxol-5-yl-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc2c(c1)OCO2)N1CCN(Cc2nc(-c3cccs3)cs2)CC1
InChIInChI=1S/C20H19N3O3S2.ClH/c24-20(14-3-4-16-17(10-14)26-13-25-16)23-7-5-22(6-8-23)11-19-21-15(12-28-19)18-2-1-9-27-18;/h1-4,9-10,12H,5-8,11,13H2;1H
InChIKeyLYMBPYPCQBGZQH-UHFFFAOYSA-N
MW449.99 g/mol
LogP3.98
Rot. Bonds4

About 1,3-benzodioxol-5-yl-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride

1,3-benzodioxol-5-yl-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride (PubChem CID 71780263) has the molecular formula C20H20ClN3O3S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride
PubChem CID71780263
Molecular FormulaC20H20ClN3O3S2
Molecular Weight449.99 g/mol
Exact Mass449.06
IUPAC Name1,3-benzodioxol-5-yl-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc2c(c1)OCO2)N1CCN(Cc2nc(-c3cccs3)cs2)CC1
InChIInChI=1S/C20H19N3O3S2.ClH/c24-20(14-3-4-16-17(10-14)26-13-25-16)23-7-5-22(6-8-23)11-19-21-15(12-28-19)18-2-1-9-27-18;/h1-4,9-10,12H,5-8,11,13H2;1H
InChIKeyLYMBPYPCQBGZQH-UHFFFAOYSA-N
XLogP3.98
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 3981821
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
1,3-benzodioxol-5-yl-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]methanone
CID 24734481
1,3-benzodioxol-5-yl-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 36949198
N-phenyl-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 30464344
N-propan-2-yl-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 30464372
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
2-(3,4-dimethoxyphenyl)-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 30860633
(2-chloroquinolin-6-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 55824716
2-(piperazin-1-ylmethyl)-4-thiophen-2-yl-1,3-thiazole;dihydrochloride
CID 71778838
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
1,3-benzodioxol-5-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642805

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride (CID 71780263) is 1,3-benzodioxol-5-yl-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride is Cl.O=C(c1ccc2c(c1)OCO2)N1CCN(Cc2nc(-c3cccs3)cs2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride?
The InChIKey is LYMBPYPCQBGZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2.ClH/c24-20(14-3-4-16-17(10-14)26-13-25-16)23-7-5-22(6-8-23)11-19-21-15(12-28-19)18-2-1-9-27-18;/h1-4,9-10,12H,5-8,11,13H2;1H.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride?
1,3-benzodioxol-5-yl-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride has a molecular weight of 449.99 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 71780263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).