N-[(1,5-dimethylpyrazol-4-yl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine

C13H20N4OS — CID 79584469

IUPACN-[(1,5-dimethylpyrazol-4-yl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine
SMILESCOCCNC(c1nc(C)cs1)c1cnn(C)c1C
InChIInChI=1S/C13H20N4OS/c1-9-8-19-13(16-9)12(14-5-6-18-4)11-7-15-17(3)10(11)2/h7-8,12,14H,5-6H2,1-4H3
InChIKeyHUEUDUXLFMKPDW-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.82
Rot. Bonds6

About N-[(1,5-dimethylpyrazol-4-yl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine

N-[(1,5-dimethylpyrazol-4-yl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine (PubChem CID 79584469) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine
PubChem CID79584469
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine
SMILESCOCCNC(c1nc(C)cs1)c1cnn(C)c1C
InChIInChI=1S/C13H20N4OS/c1-9-8-19-13(16-9)12(14-5-6-18-4)11-7-15-17(3)10(11)2/h7-8,12,14H,5-6H2,1-4H3
InChIKeyHUEUDUXLFMKPDW-UHFFFAOYSA-N
XLogP1.82
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine (CID 79584469) is N-[(1,5-dimethylpyrazol-4-yl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine is COCCNC(c1nc(C)cs1)c1cnn(C)c1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine?
The InChIKey is HUEUDUXLFMKPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-9-8-19-13(16-9)12(14-5-6-18-4)11-7-15-17(3)10(11)2/h7-8,12,14H,5-6H2,1-4H3.
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine?
N-[(1,5-dimethylpyrazol-4-yl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine has a molecular weight of 280.40 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 79584469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).