N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide

C19H24N6OS — CID 111742791

IUPACN-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C19H24N6OS/c1-3-20-19(25-7-6-14(12-25)15-9-22-24(2)11-15)21-10-16-13-26-18(23-16)17-5-4-8-27-17/h4-5,8-9,11,13-14H,3,6-7,10,12H2,1-2H3,(H,20,21)
InChIKeyDPTKREZNVIEKHT-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.09
Rot. Bonds5

About N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide

N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 111742791) has the molecular formula C19H24N6OS and a molecular weight of 384.51 g/mol. Its IUPAC name is N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide
PubChem CID111742791
Molecular FormulaC19H24N6OS
Molecular Weight384.51 g/mol
Exact Mass384.17
IUPAC NameN-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C19H24N6OS/c1-3-20-19(25-7-6-14(12-25)15-9-22-24(2)11-15)21-10-16-13-26-18(23-16)17-5-4-8-27-17/h4-5,8-9,11,13-14H,3,6-7,10,12H2,1-2H3,(H,20,21)
InChIKeyDPTKREZNVIEKHT-UHFFFAOYSA-N
XLogP3.09
TPSA71.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.09
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-3-(1-methylpyrazol-4-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111741907
N-ethyl-3-(4-methoxyphenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731984
N,2-diethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide
CID 109486174
N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743243
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111740757
ethyl 4-[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163188
N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 109406118
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743184
N'-(1-benzofuran-2-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742391
N-ethyl-6,7-dimethoxy-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269711
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740788
N-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111741672

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide (CID 111742791) is N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1coc(-c2cccs2)n1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is DPTKREZNVIEKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS/c1-3-20-19(25-7-6-14(12-25)15-9-22-24(2)11-15)21-10-16-13-26-18(23-16)17-5-4-8-27-17/h4-5,8-9,11,13-14H,3,6-7,10,12H2,1-2H3,(H,20,21).
What are the key properties of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 384.51 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111742791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).