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

C21H16F3N5O3S — CID 2121349

IUPAC2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)NCC(F)(F)F
InChIInChI=1S/C21H16F3N5O3S/c22-21(23,24)12-25-16(30)11-33-20-27-26-18(32-20)17-14-8-4-5-9-15(14)19(31)29(28-17)10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,25,30)
InChIKeyOKIAQSBQGBALQS-UHFFFAOYSA-N
MW475.45 g/mol
LogP3.27
Rot. Bonds7

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

2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 2121349) has the molecular formula C21H16F3N5O3S and a molecular weight of 475.45 g/mol. Its IUPAC name is 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID2121349
Molecular FormulaC21H16F3N5O3S
Molecular Weight475.45 g/mol
Exact Mass475.09
IUPAC Name2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)NCC(F)(F)F
InChIInChI=1S/C21H16F3N5O3S/c22-21(23,24)12-25-16(30)11-33-20-27-26-18(32-20)17-14-8-4-5-9-15(14)19(31)29(28-17)10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,25,30)
InChIKeyOKIAQSBQGBALQS-UHFFFAOYSA-N
XLogP3.27
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-Benzyl-4-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 2412962
2-Benzyl-4-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 2411646
Tert-butyl 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 2412730
2-Benzyl-4-[5-(2-methylpropylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 7189827
2-Benzyl-4-[5-(oxan-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 16255934
2-[[5-(3-Benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanenitrile
CID 16277327
2-Benzyl-4-[5-(2-ethoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 17495977
2-Benzyl-4-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 2413411
2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 2414171
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7300731
(2R)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7300733
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7300734

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-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 2121349) is 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)NCC(F)(F)F.
What is the InChIKey of 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is OKIAQSBQGBALQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3S/c22-21(23,24)12-25-16(30)11-33-20-27-26-18(32-20)17-14-8-4-5-9-15(14)19(31)29(28-17)10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,25,30).
What are the key properties of 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 475.45 g/mol, XLogP of 3.27, 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-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 2121349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).