2-[2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]-1-phenylethanamine

C16H18N4S — CID 79570144

IUPAC2-[2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]-1-phenylethanamine
SMILESCc1c(-c2nc(CC(N)c3ccccc3)cs2)cnn1C
InChIInChI=1S/C16H18N4S/c1-11-14(9-18-20(11)2)16-19-13(10-21-16)8-15(17)12-6-4-3-5-7-12/h3-7,9-10,15H,8,17H2,1-2H3
InChIKeyQZRQUATXRKMANN-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.09
Rot. Bonds4

About 2-[2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]-1-phenylethanamine

2-[2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]-1-phenylethanamine (PubChem CID 79570144) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-[2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]-1-phenylethanamine.

Molecular Properties

Compound Name2-[2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]-1-phenylethanamine
PubChem CID79570144
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name2-[2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]-1-phenylethanamine
SMILESCc1c(-c2nc(CC(N)c3ccccc3)cs2)cnn1C
InChIInChI=1S/C16H18N4S/c1-11-14(9-18-20(11)2)16-19-13(10-21-16)8-15(17)12-6-4-3-5-7-12/h3-7,9-10,15H,8,17H2,1-2H3
InChIKeyQZRQUATXRKMANN-UHFFFAOYSA-N
XLogP3.09
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]-1-phenylethanamine?
The IUPAC name of 2-[2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]-1-phenylethanamine (CID 79570144) is 2-[2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]-1-phenylethanamine.
What is the SMILES notation for 2-[2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]-1-phenylethanamine?
The canonical SMILES for 2-[2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]-1-phenylethanamine is Cc1c(-c2nc(CC(N)c3ccccc3)cs2)cnn1C.
What is the InChIKey of 2-[2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]-1-phenylethanamine?
The InChIKey is QZRQUATXRKMANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-11-14(9-18-20(11)2)16-19-13(10-21-16)8-15(17)12-6-4-3-5-7-12/h3-7,9-10,15H,8,17H2,1-2H3.
What are the key properties of 2-[2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]-1-phenylethanamine?
2-[2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]-1-phenylethanamine has a molecular weight of 298.42 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]-1-phenylethanamine is sourced from PubChem (CID 79570144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).