N-[1,1-difluoro-4-methyl-5-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide

C21H17F2N3O2S — CID 143518083

IUPACN-[1,1-difluoro-4-methyl-5-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide
SMILESCC1=C(c2cc(-c3ncco3)ccc2C)S(F)(F)C(NC(=O)c2ccccc2)=N1
InChIInChI=1S/C21H17F2N3O2S/c1-13-8-9-16(20-24-10-11-28-20)12-17(13)18-14(2)25-21(29(18,22)23)26-19(27)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,25,26,27)
InChIKeyZCEZWCURFFMBJM-UHFFFAOYSA-N
MW413.45 g/mol
LogP5.71
Rot. Bonds3

About N-[1,1-difluoro-4-methyl-5-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide

N-[1,1-difluoro-4-methyl-5-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 143518083) has the molecular formula C21H17F2N3O2S and a molecular weight of 413.45 g/mol. Its IUPAC name is N-[1,1-difluoro-4-methyl-5-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[1,1-difluoro-4-methyl-5-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide
PubChem CID143518083
Molecular FormulaC21H17F2N3O2S
Molecular Weight413.45 g/mol
Exact Mass413.10
IUPAC NameN-[1,1-difluoro-4-methyl-5-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide
SMILESCC1=C(c2cc(-c3ncco3)ccc2C)S(F)(F)C(NC(=O)c2ccccc2)=N1
InChIInChI=1S/C21H17F2N3O2S/c1-13-8-9-16(20-24-10-11-28-20)12-17(13)18-14(2)25-21(29(18,22)23)26-19(27)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,25,26,27)
InChIKeyZCEZWCURFFMBJM-UHFFFAOYSA-N
XLogP5.71
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.45
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1,1-difluoro-4-methyl-5-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[1,1-difluoro-4-methyl-5-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide (CID 143518083) is N-[1,1-difluoro-4-methyl-5-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[1,1-difluoro-4-methyl-5-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[1,1-difluoro-4-methyl-5-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide is CC1=C(c2cc(-c3ncco3)ccc2C)S(F)(F)C(NC(=O)c2ccccc2)=N1.
What is the InChIKey of N-[1,1-difluoro-4-methyl-5-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is ZCEZWCURFFMBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O2S/c1-13-8-9-16(20-24-10-11-28-20)12-17(13)18-14(2)25-21(29(18,22)23)26-19(27)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,25,26,27).
What are the key properties of N-[1,1-difluoro-4-methyl-5-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide?
N-[1,1-difluoro-4-methyl-5-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 413.45 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1-difluoro-4-methyl-5-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 143518083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).