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

C18H22N6OS — CID 111741907

IUPACN'-methyl-3-(1-methylpyrazol-4-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1coc(-c2cccs2)n1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C18H22N6OS/c1-19-18(24-6-5-13(11-24)14-8-21-23(2)10-14)20-9-15-12-25-17(22-15)16-4-3-7-26-16/h3-4,7-8,10,12-13H,5-6,9,11H2,1-2H3,(H,19,20)
InChIKeyNWTHCFVYNYGVGT-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.70
Rot. Bonds4

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

N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 111741907) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-3-(1-methylpyrazol-4-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide
PubChem CID111741907
Molecular FormulaC18H22N6OS
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC NameN'-methyl-3-(1-methylpyrazol-4-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1coc(-c2cccs2)n1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C18H22N6OS/c1-19-18(24-6-5-13(11-24)14-8-21-23(2)10-14)20-9-15-12-25-17(22-15)16-4-3-7-26-16/h3-4,7-8,10,12-13H,5-6,9,11H2,1-2H3,(H,19,20)
InChIKeyNWTHCFVYNYGVGT-UHFFFAOYSA-N
XLogP2.70
TPSA71.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.70
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-3-(1-methylpyrazol-4-yl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111742791
N',3-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111144851
N',4-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide
CID 111210817
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109432700
3-(2-methoxyethoxymethyl)-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111746892
2-ethyl-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide
CID 109484640
N'-methyl-4-phenyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide
CID 110961005
4-[[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
CID 56825237
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740527
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119143691
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740971
N-ethyl-3-(4-methoxyphenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731984

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide (CID 111741907) is N'-methyl-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'-methyl-3-(1-methylpyrazol-4-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide is C/N=C(\NCc1coc(-c2cccs2)n1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is NWTHCFVYNYGVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS/c1-19-18(24-6-5-13(11-24)14-8-21-23(2)10-14)20-9-15-12-25-17(22-15)16-4-3-7-26-16/h3-4,7-8,10,12-13H,5-6,9,11H2,1-2H3,(H,19,20).
What are the key properties of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide?
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 370.48 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111741907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).