2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

C26H18F3N5O3S — CID 2414171

IUPAC2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H18F3N5O3S/c27-26(28,29)17-10-12-18(13-11-17)30-21(35)15-38-25-32-31-23(37-25)22-19-8-4-5-9-20(19)24(36)34(33-22)14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,30,35)
InChIKeyCGOXNLPUJIQNEX-UHFFFAOYSA-N
MW537.52 g/mol
LogP5.24
Rot. Bonds7

About 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 2414171) has the molecular formula C26H18F3N5O3S and a molecular weight of 537.52 g/mol. Its IUPAC name is 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID2414171
Molecular FormulaC26H18F3N5O3S
Molecular Weight537.52 g/mol
Exact Mass537.11
IUPAC Name2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H18F3N5O3S/c27-26(28,29)17-10-12-18(13-11-17)30-21(35)15-38-25-32-31-23(37-25)22-19-8-4-5-9-20(19)24(36)34(33-22)14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,30,35)
InChIKeyCGOXNLPUJIQNEX-UHFFFAOYSA-N
XLogP5.24
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.52
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 2414171) is 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CGOXNLPUJIQNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N5O3S/c27-26(28,29)17-10-12-18(13-11-17)30-21(35)15-38-25-32-31-23(37-25)22-19-8-4-5-9-20(19)24(36)34(33-22)14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,30,35).
What are the key properties of 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 537.52 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2414171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).