N-[2-(4-hydroxyphenyl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide

C21H18N4O2S — CID 168858507

IUPACN-[2-(4-hydroxyphenyl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCc1ccc(O)cc1)c1csc(-c2cnn(-c3ccccc3)c2)n1
InChIInChI=1S/C21H18N4O2S/c26-18-8-6-15(7-9-18)10-11-22-20(27)19-14-28-21(24-19)16-12-23-25(13-16)17-4-2-1-3-5-17/h1-9,12-14,26H,10-11H2,(H,22,27)
InChIKeyYLHSMQQXHRTQJN-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.67
Rot. Bonds6

About N-[2-(4-hydroxyphenyl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide

N-[2-(4-hydroxyphenyl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 168858507) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[2-(4-hydroxyphenyl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-hydroxyphenyl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID168858507
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC NameN-[2-(4-hydroxyphenyl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCc1ccc(O)cc1)c1csc(-c2cnn(-c3ccccc3)c2)n1
InChIInChI=1S/C21H18N4O2S/c26-18-8-6-15(7-9-18)10-11-22-20(27)19-14-28-21(24-19)16-12-23-25(13-16)17-4-2-1-3-5-17/h1-9,12-14,26H,10-11H2,(H,22,27)
InChIKeyYLHSMQQXHRTQJN-UHFFFAOYSA-N
XLogP3.67
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 168858507) is N-[2-(4-hydroxyphenyl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-hydroxyphenyl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(4-hydroxyphenyl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is O=C(NCCc1ccc(O)cc1)c1csc(-c2cnn(-c3ccccc3)c2)n1.
What is the InChIKey of N-[2-(4-hydroxyphenyl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is YLHSMQQXHRTQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c26-18-8-6-15(7-9-18)10-11-22-20(27)19-14-28-21(24-19)16-12-23-25(13-16)17-4-2-1-3-5-17/h1-9,12-14,26H,10-11H2,(H,22,27).
What are the key properties of N-[2-(4-hydroxyphenyl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[2-(4-hydroxyphenyl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 390.47 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxyphenyl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 168858507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).