N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C16H21BrN6OS — CID 109436175

IUPACN'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cc(Br)cs1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C16H21BrN6OS/c1-3-18-16(19-8-14-6-12(17)11-25-14)22-4-5-23(15(24)10-22)13-7-20-21(2)9-13/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,18,19)
InChIKeyCLJXKVIUFXWQAU-UHFFFAOYSA-N
MW425.36 g/mol
LogP2.06
Rot. Bonds4

About N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109436175) has the molecular formula C16H21BrN6OS and a molecular weight of 425.36 g/mol. Its IUPAC name is N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109436175
Molecular FormulaC16H21BrN6OS
Molecular Weight425.36 g/mol
Exact Mass424.07
IUPAC NameN'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cc(Br)cs1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C16H21BrN6OS/c1-3-18-16(19-8-14-6-12(17)11-25-14)22-4-5-23(15(24)10-22)13-7-20-21(2)9-13/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,18,19)
InChIKeyCLJXKVIUFXWQAU-UHFFFAOYSA-N
XLogP2.06
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433561
N-ethyl-N'-(furan-2-ylmethyl)-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435779
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[(2,3,5,6-tetrafluorophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109435122
N'-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436221
N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435817
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 109433664
N'-(2,2-difluoroethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434098
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434795
N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435729
N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435271
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-ynylpiperazine-1-carboximidamide;hydroiodide
CID 109435238
N'-(3,3-dimethylbutyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435185

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109436175) is N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCN/C(=N\Cc1cc(Br)cs1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is CLJXKVIUFXWQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN6OS/c1-3-18-16(19-8-14-6-12(17)11-25-14)22-4-5-23(15(24)10-22)13-7-20-21(2)9-13/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,18,19).
What are the key properties of N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 425.36 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109436175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).