N-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-2-fluorobenzamide

C22H19FN4O2S — CID 25282046

IUPACN-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-2-fluorobenzamide
SMILESCCOc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccccc3F)n2)cc1
InChIInChI=1S/C22H19FN4O2S/c1-3-29-16-10-8-15(9-11-16)19-13-30-22(24-19)27-20(12-14(2)26-27)25-21(28)17-6-4-5-7-18(17)23/h4-13H,3H2,1-2H3,(H,25,28)
InChIKeyZEKMYOLJOXGTRH-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.09
Rot. Bonds6

About N-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-2-fluorobenzamide

N-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-2-fluorobenzamide (PubChem CID 25282046) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-2-fluorobenzamide
PubChem CID25282046
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC NameN-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-2-fluorobenzamide
SMILESCCOc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccccc3F)n2)cc1
InChIInChI=1S/C22H19FN4O2S/c1-3-29-16-10-8-15(9-11-16)19-13-30-22(24-19)27-20(12-14(2)26-27)25-21(28)17-6-4-5-7-18(17)23/h4-13H,3H2,1-2H3,(H,25,28)
InChIKeyZEKMYOLJOXGTRH-UHFFFAOYSA-N
XLogP5.09
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-2-fluorobenzamide?
The IUPAC name of N-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-2-fluorobenzamide (CID 25282046) is N-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-2-fluorobenzamide is CCOc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccccc3F)n2)cc1.
What is the InChIKey of N-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-2-fluorobenzamide?
The InChIKey is ZEKMYOLJOXGTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-3-29-16-10-8-15(9-11-16)19-13-30-22(24-19)27-20(12-14(2)26-27)25-21(28)17-6-4-5-7-18(17)23/h4-13H,3H2,1-2H3,(H,25,28).
What are the key properties of N-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-2-fluorobenzamide?
N-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-2-fluorobenzamide has a molecular weight of 422.49 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-2-fluorobenzamide is sourced from PubChem (CID 25282046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).