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

C17H14F3N5O4S — CID 25284388

IUPAC2-[[5-[2-(2,4-dioxopyrimidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(CCn2ccc(=O)[nH]c2=O)o1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3N5O4S/c18-17(19,20)10-2-1-3-11(8-10)21-13(27)9-30-16-24-23-14(29-16)5-7-25-6-4-12(26)22-15(25)28/h1-4,6,8H,5,7,9H2,(H,21,27)(H,22,26,28)
InChIKeyASWJQHGFIAZSQH-UHFFFAOYSA-N
MW441.39 g/mol
LogP1.91
Rot. Bonds7

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

2-[[5-[2-(2,4-dioxopyrimidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 25284388) has the molecular formula C17H14F3N5O4S and a molecular weight of 441.39 g/mol. Its IUPAC name is 2-[[5-[2-(2,4-dioxopyrimidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-[2-(2,4-dioxopyrimidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID25284388
Molecular FormulaC17H14F3N5O4S
Molecular Weight441.39 g/mol
Exact Mass441.07
IUPAC Name2-[[5-[2-(2,4-dioxopyrimidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(CCn2ccc(=O)[nH]c2=O)o1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3N5O4S/c18-17(19,20)10-2-1-3-11(8-10)21-13(27)9-30-16-24-23-14(29-16)5-7-25-6-4-12(26)22-15(25)28/h1-4,6,8H,5,7,9H2,(H,21,27)(H,22,26,28)
InChIKeyASWJQHGFIAZSQH-UHFFFAOYSA-N
XLogP1.91
TPSA122.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-chlorophenyl)-2-[[5-[2-(2,4-dioxopyrimidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 25284400
2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1134821
2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126335946
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1115849
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4576042
2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethylazanium chloride
CID 44661009
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063535
2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide;hydrochloride
CID 52994583
2-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 50775606
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 102630631
5-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentylazanium chloride
CID 44662606
2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2150058

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(2,4-dioxopyrimidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-[2-(2,4-dioxopyrimidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 25284388) is 2-[[5-[2-(2,4-dioxopyrimidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-[2-(2,4-dioxopyrimidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-[2-(2,4-dioxopyrimidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nnc(CCn2ccc(=O)[nH]c2=O)o1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[5-[2-(2,4-dioxopyrimidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ASWJQHGFIAZSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O4S/c18-17(19,20)10-2-1-3-11(8-10)21-13(27)9-30-16-24-23-14(29-16)5-7-25-6-4-12(26)22-15(25)28/h1-4,6,8H,5,7,9H2,(H,21,27)(H,22,26,28).
What are the key properties of 2-[[5-[2-(2,4-dioxopyrimidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[5-[2-(2,4-dioxopyrimidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 441.39 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(2,4-dioxopyrimidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 25284388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).