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

C18H22N4OS — CID 75463922

IUPAC3-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
SMILESCc1cnn(CCCNCc2csc(COc3ccccc3)n2)c1
InChIInChI=1S/C18H22N4OS/c1-15-10-20-22(12-15)9-5-8-19-11-16-14-24-18(21-16)13-23-17-6-3-2-4-7-17/h2-4,6-7,10,12,14,19H,5,8-9,11,13H2,1H3
InChIKeyJIEPHPXHBITOBK-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.41
Rot. Bonds9

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

3-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]propan-1-amine (PubChem CID 75463922) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 3-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
PubChem CID75463922
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name3-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
SMILESCc1cnn(CCCNCc2csc(COc3ccccc3)n2)c1
InChIInChI=1S/C18H22N4OS/c1-15-10-20-22(12-15)9-5-8-19-11-16-14-24-18(21-16)13-23-17-6-3-2-4-7-17/h2-4,6-7,10,12,14,19H,5,8-9,11,13H2,1H3
InChIKeyJIEPHPXHBITOBK-UHFFFAOYSA-N
XLogP3.41
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.41
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 3-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The IUPAC name of 3-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]propan-1-amine (CID 75463922) is 3-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for 3-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]propan-1-amine is Cc1cnn(CCCNCc2csc(COc3ccccc3)n2)c1.
What is the InChIKey of 3-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The InChIKey is JIEPHPXHBITOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-15-10-20-22(12-15)9-5-8-19-11-16-14-24-18(21-16)13-23-17-6-3-2-4-7-17/h2-4,6-7,10,12,14,19H,5,8-9,11,13H2,1H3.
What are the key properties of 3-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
3-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]propan-1-amine has a molecular weight of 342.47 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpyrazol-1-yl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 75463922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).