2-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]ethanamine

C17H20N4OS — CID 56780245

IUPAC2-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]ethanamine
SMILESCc1cnn(CCNCc2csc(COc3ccccc3)n2)c1
InChIInChI=1S/C17H20N4OS/c1-14-9-19-21(11-14)8-7-18-10-15-13-23-17(20-15)12-22-16-5-3-2-4-6-16/h2-6,9,11,13,18H,7-8,10,12H2,1H3
InChIKeyFEKCHXNOSHPZPD-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.02
Rot. Bonds8

About 2-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]ethanamine

2-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]ethanamine (PubChem CID 56780245) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]ethanamine
PubChem CID56780245
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name2-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]ethanamine
SMILESCc1cnn(CCNCc2csc(COc3ccccc3)n2)c1
InChIInChI=1S/C17H20N4OS/c1-14-9-19-21(11-14)8-7-18-10-15-13-23-17(20-15)12-22-16-5-3-2-4-6-16/h2-6,9,11,13,18H,7-8,10,12H2,1H3
InChIKeyFEKCHXNOSHPZPD-UHFFFAOYSA-N
XLogP3.02
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.02
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 2-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]ethanamine (CID 56780245) is 2-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]ethanamine is Cc1cnn(CCNCc2csc(COc3ccccc3)n2)c1.
What is the InChIKey of 2-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]ethanamine?
The InChIKey is FEKCHXNOSHPZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-14-9-19-21(11-14)8-7-18-10-15-13-23-17(20-15)12-22-16-5-3-2-4-6-16/h2-6,9,11,13,18H,7-8,10,12H2,1H3.
What are the key properties of 2-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]ethanamine?
2-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]ethanamine has a molecular weight of 328.44 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 56780245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).