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

C18H27N7OS — CID 109434229

IUPACN-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1csc(CC)n1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C18H27N7OS/c1-4-16-22-14(13-27-16)6-7-20-18(19-5-2)24-8-9-25(17(26)12-24)15-10-21-23(3)11-15/h10-11,13H,4-9,12H2,1-3H3,(H,19,20)
InChIKeyZYVHVUUOFLEWJX-UHFFFAOYSA-N
MW389.53 g/mol
LogP1.30
Rot. Bonds6

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

N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109434229) has the molecular formula C18H27N7OS and a molecular weight of 389.53 g/mol. Its IUPAC name is N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109434229
Molecular FormulaC18H27N7OS
Molecular Weight389.53 g/mol
Exact Mass389.20
IUPAC NameN-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1csc(CC)n1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C18H27N7OS/c1-4-16-22-14(13-27-16)6-7-20-18(19-5-2)24-8-9-25(17(26)12-24)15-10-21-23(3)11-15/h10-11,13H,4-9,12H2,1-3H3,(H,19,20)
InChIKeyZYVHVUUOFLEWJX-UHFFFAOYSA-N
XLogP1.30
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435271
N'-(3,3-dimethylbutyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435185
N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(2-methylsulfanylethyl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434746
4-acetyl-N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 110963059
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 109433664
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436257
N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436175
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 109435297
N'-(4,4-dimethylpentyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436546
N'-[2-(2,4-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436535
N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435240
N'-(2,2-difluoroethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434098

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109434229) is N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCN/C(=N\CCc1csc(CC)n1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is ZYVHVUUOFLEWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7OS/c1-4-16-22-14(13-27-16)6-7-20-18(19-5-2)24-8-9-25(17(26)12-24)15-10-21-23(3)11-15/h10-11,13H,4-9,12H2,1-3H3,(H,19,20).
What are the key properties of N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 389.53 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109434229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).