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

C16H20BrN5OS — CID 111089021

IUPACN'-[2-(4-bromophenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\CCOc1ccc(Br)cc1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C16H20BrN5OS/c17-13-1-3-14(4-2-13)23-11-5-19-15(18)21-7-9-22(10-8-21)16-20-6-12-24-16/h1-4,6,12H,5,7-11H2,(H2,18,19)
InChIKeyPDDIGQZEYHZMBJ-UHFFFAOYSA-N
MW410.34 g/mol
LogP2.42
Rot. Bonds5

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

N'-[2-(4-bromophenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111089021) has the molecular formula C16H20BrN5OS and a molecular weight of 410.34 g/mol. Its IUPAC name is N'-[2-(4-bromophenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(4-bromophenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111089021
Molecular FormulaC16H20BrN5OS
Molecular Weight410.34 g/mol
Exact Mass409.06
IUPAC NameN'-[2-(4-bromophenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\CCOc1ccc(Br)cc1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C16H20BrN5OS/c17-13-1-3-14(4-2-13)23-11-5-19-15(18)21-7-9-22(10-8-21)16-20-6-12-24-16/h1-4,6,12H,5,7-11H2,(H2,18,19)
InChIKeyPDDIGQZEYHZMBJ-UHFFFAOYSA-N
XLogP2.42
TPSA66.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-[3-(4-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111079475
N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111072065
N'-[2-(3-fluorophenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111057966
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'-(2-phenylmethoxyethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111600690
N'-[2-(4-bromophenoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111089024
N'-[2-(2-propan-2-ylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111811249
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'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111076762

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-bromophenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[2-(4-bromophenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111089021) is N'-[2-(4-bromophenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(4-bromophenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(4-bromophenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is N/C(=N\CCOc1ccc(Br)cc1)N1CCN(c2nccs2)CC1.
What is the InChIKey of N'-[2-(4-bromophenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is PDDIGQZEYHZMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5OS/c17-13-1-3-14(4-2-13)23-11-5-19-15(18)21-7-9-22(10-8-21)16-20-6-12-24-16/h1-4,6,12H,5,7-11H2,(H2,18,19).
What are the key properties of N'-[2-(4-bromophenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[2-(4-bromophenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 410.34 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromophenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111089021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).