N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

C17H21N5O3S — CID 111072065

IUPACN'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\CCOc1ccc2c(c1)OCO2)N1CCN(c2nccs2)CC1
InChIInChI=1S/C17H21N5O3S/c18-16(21-5-7-22(8-6-21)17-20-4-10-26-17)19-3-9-23-13-1-2-14-15(11-13)25-12-24-14/h1-2,4,10-11H,3,5-9,12H2,(H2,18,19)
InChIKeyYPYPPHOZYCKWMB-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.39
Rot. Bonds5

About N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111072065) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111072065
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC NameN'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\CCOc1ccc2c(c1)OCO2)N1CCN(c2nccs2)CC1
InChIInChI=1S/C17H21N5O3S/c18-16(21-5-7-22(8-6-21)17-20-4-10-26-17)19-3-9-23-13-1-2-14-15(11-13)25-12-24-14/h1-2,4,10-11H,3,5-9,12H2,(H2,18,19)
InChIKeyYPYPPHOZYCKWMB-UHFFFAOYSA-N
XLogP1.39
TPSA85.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(4-bromophenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111089021
N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperidine-1-carboximidamide
CID 111072067
N'-[3-(4-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111079475
N'-[2-(2,6-dimethylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111071317
N'-(2-butoxyethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111075048
N'-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111037682
N'-[2-(2-propan-2-ylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111811249
N'-[2-(5-chlorothiophen-2-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111072326
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-(3-propan-2-yloxypropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111026160
N'-butyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023210
N'-(4-methylsulfanylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111816554

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111072065) is N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is N/C(=N\CCOc1ccc2c(c1)OCO2)N1CCN(c2nccs2)CC1.
What is the InChIKey of N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is YPYPPHOZYCKWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c18-16(21-5-7-22(8-6-21)17-20-4-10-26-17)19-3-9-23-13-1-2-14-15(11-13)25-12-24-14/h1-2,4,10-11H,3,5-9,12H2,(H2,18,19).
What are the key properties of N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 375.45 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111072065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).