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

C19H26Cl2N4O3S — CID 119394025

IUPAC2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride
SMILESCl.Cl.O=C(Cc1csc(-c2ccc3c(c2)OCO3)n1)NCCCN1CCNCC1
InChIInChI=1S/C19H24N4O3S.2ClH/c24-18(21-4-1-7-23-8-5-20-6-9-23)11-15-12-27-19(22-15)14-2-3-16-17(10-14)26-13-25-16;;/h2-3,10,12,20H,1,4-9,11,13H2,(H,21,24);2*1H
InChIKeyOKMLVHHACBQELA-UHFFFAOYSA-N
MW461.42 g/mol
LogP2.34
Rot. Bonds7

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

2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride (PubChem CID 119394025) has the molecular formula C19H26Cl2N4O3S and a molecular weight of 461.42 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride
PubChem CID119394025
Molecular FormulaC19H26Cl2N4O3S
Molecular Weight461.42 g/mol
Exact Mass460.11
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride
SMILESCl.Cl.O=C(Cc1csc(-c2ccc3c(c2)OCO3)n1)NCCCN1CCNCC1
InChIInChI=1S/C19H24N4O3S.2ClH/c24-18(21-4-1-7-23-8-5-20-6-9-23)11-15-12-27-19(22-15)14-2-3-16-17(10-14)26-13-25-16;;/h2-3,10,12,20H,1,4-9,11,13H2,(H,21,24);2*1H
InChIKeyOKMLVHHACBQELA-UHFFFAOYSA-N
XLogP2.34
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-(2-piperazin-1-ylethyl)acetamide
CID 119448635
2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 119446990
2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119392274
2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride
CID 119392951
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone;dihydrochloride
CID 119403357
2-(2-tert-butyl-1,3-thiazol-4-yl)-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride
CID 119394536
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 119114170
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride
CID 119392498
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(methylamino)propyl]acetamide;dihydrochloride
CID 120826548
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride
CID 119473111
N-[4-[2-oxo-2-(3-piperazin-1-ylpropylamino)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide;dihydrochloride
CID 119394325
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride (CID 119394025) is 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride is Cl.Cl.O=C(Cc1csc(-c2ccc3c(c2)OCO3)n1)NCCCN1CCNCC1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride?
The InChIKey is OKMLVHHACBQELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S.2ClH/c24-18(21-4-1-7-23-8-5-20-6-9-23)11-15-12-27-19(22-15)14-2-3-16-17(10-14)26-13-25-16;;/h2-3,10,12,20H,1,4-9,11,13H2,(H,21,24);2*1H.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride?
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride has a molecular weight of 461.42 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride is sourced from PubChem (CID 119394025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).