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

C22H18F2N4O2S — CID 25282050

IUPACN-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide
SMILESCCOc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C22H18F2N4O2S/c1-3-30-16-7-4-14(5-8-16)19-12-31-22(25-19)28-20(10-13(2)27-28)26-21(29)15-6-9-17(23)18(24)11-15/h4-12H,3H2,1-2H3,(H,26,29)
InChIKeyLBPDEGPEAAEAHM-UHFFFAOYSA-N
MW440.48 g/mol
LogP5.23
Rot. Bonds6

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

N-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide (PubChem CID 25282050) has the molecular formula C22H18F2N4O2S and a molecular weight of 440.48 g/mol. Its IUPAC name is N-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide
PubChem CID25282050
Molecular FormulaC22H18F2N4O2S
Molecular Weight440.48 g/mol
Exact Mass440.11
IUPAC NameN-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide
SMILESCCOc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C22H18F2N4O2S/c1-3-30-16-7-4-14(5-8-16)19-12-31-22(25-19)28-20(10-13(2)27-28)26-21(29)15-6-9-17(23)18(24)11-15/h4-12H,3H2,1-2H3,(H,26,29)
InChIKeyLBPDEGPEAAEAHM-UHFFFAOYSA-N
XLogP5.23
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 55.23
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]-3,4-difluorobenzamide?
The IUPAC name of N-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide (CID 25282050) is N-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide is CCOc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccc(F)c(F)c3)n2)cc1.
What is the InChIKey of N-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide?
The InChIKey is LBPDEGPEAAEAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2S/c1-3-30-16-7-4-14(5-8-16)19-12-31-22(25-19)28-20(10-13(2)27-28)26-21(29)15-6-9-17(23)18(24)11-15/h4-12H,3H2,1-2H3,(H,26,29).
What are the key properties of N-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide?
N-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide has a molecular weight of 440.48 g/mol, XLogP of 5.23, 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]-3,4-difluorobenzamide is sourced from PubChem (CID 25282050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).