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

C16H18N4S — CID 62771879

IUPACN-[[4-[(4-phenylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nc(Cn2cc(-c3ccccc3)cn2)cs1
InChIInChI=1S/C16H18N4S/c1-2-17-9-16-19-15(12-21-16)11-20-10-14(8-18-20)13-6-4-3-5-7-13/h3-8,10,12,17H,2,9,11H2,1H3
InChIKeyDEUXLDFVPHRTRD-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.16
Rot. Bonds6

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

N-[[4-[(4-phenylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]ethanamine (PubChem CID 62771879) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is N-[[4-[(4-phenylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-[(4-phenylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]ethanamine
PubChem CID62771879
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC NameN-[[4-[(4-phenylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nc(Cn2cc(-c3ccccc3)cn2)cs1
InChIInChI=1S/C16H18N4S/c1-2-17-9-16-19-15(12-21-16)11-20-10-14(8-18-20)13-6-4-3-5-7-13/h3-8,10,12,17H,2,9,11H2,1H3
InChIKeyDEUXLDFVPHRTRD-UHFFFAOYSA-N
XLogP3.16
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-phenylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[4-[(4-phenylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]ethanamine (CID 62771879) is N-[[4-[(4-phenylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-[(4-phenylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-[(4-phenylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]ethanamine is CCNCc1nc(Cn2cc(-c3ccccc3)cn2)cs1.
What is the InChIKey of N-[[4-[(4-phenylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]ethanamine?
The InChIKey is DEUXLDFVPHRTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-2-17-9-16-19-15(12-21-16)11-20-10-14(8-18-20)13-6-4-3-5-7-13/h3-8,10,12,17H,2,9,11H2,1H3.
What are the key properties of N-[[4-[(4-phenylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]ethanamine?
N-[[4-[(4-phenylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]ethanamine has a molecular weight of 298.42 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-phenylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 62771879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).