N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C18H27N7O2 — CID 109433181

IUPACN-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ncc(C(C)(C)C)o1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C18H27N7O2/c1-18(2,3)14-9-20-15(27-14)10-21-17(19-4)24-6-7-25(16(26)12-24)13-8-22-23(5)11-13/h8-9,11H,6-7,10,12H2,1-5H3,(H,19,21)
InChIKeyGZHZDUIVWUAFCO-UHFFFAOYSA-N
MW373.46 g/mol
LogP1.13
Rot. Bonds3

About N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109433181) has the molecular formula C18H27N7O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109433181
Molecular FormulaC18H27N7O2
Molecular Weight373.46 g/mol
Exact Mass373.22
IUPAC NameN-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ncc(C(C)(C)C)o1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C18H27N7O2/c1-18(2,3)14-9-20-15(27-14)10-21-17(19-4)24-6-7-25(16(26)12-24)13-8-22-23(5)11-13/h8-9,11H,6-7,10,12H2,1-5H3,(H,19,21)
InChIKeyGZHZDUIVWUAFCO-UHFFFAOYSA-N
XLogP1.13
TPSA91.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.13
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'-methyl-4-(1-methylpyrazol-4-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435874
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N'-methyl-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-3-oxopiperazine-1-carboximidamide
CID 109435435
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434419
N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434389
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N'-methyl-4-(1-methylpyrazol-4-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-oxopiperazine-1-carboximidamide
CID 109432541
2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-propylacetamide
CID 109433315
2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-propylacetamide;hydroiodide
CID 109433314
N-cyclohexyl-2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]acetamide
CID 109436435
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 109435074
N'-methyl-4-(1-methylpyrazol-4-yl)-N-[(6-methyl-2-pyridinyl)methyl]-3-oxopiperazine-1-carboximidamide
CID 109435545

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109433181) is N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is C/N=C(\NCc1ncc(C(C)(C)C)o1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is GZHZDUIVWUAFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O2/c1-18(2,3)14-9-20-15(27-14)10-21-17(19-4)24-6-7-25(16(26)12-24)13-8-22-23(5)11-13/h8-9,11H,6-7,10,12H2,1-5H3,(H,19,21).
What are the key properties of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 373.46 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109433181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).