N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide

C13H13F3N4O2S — CID 24633371

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide
SMILESCCC(Sc1nccc(C(F)(F)F)n1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C13H13F3N4O2S/c1-3-8(11(21)19-10-6-7(2)22-20-10)23-12-17-5-4-9(18-12)13(14,15)16/h4-6,8H,3H2,1-2H3,(H,19,20,21)
InChIKeyNFQXPLILBAAGCT-UHFFFAOYSA-N
MW346.33 g/mol
LogP3.30
Rot. Bonds5

About N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide (PubChem CID 24633371) has the molecular formula C13H13F3N4O2S and a molecular weight of 346.33 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide
PubChem CID24633371
Molecular FormulaC13H13F3N4O2S
Molecular Weight346.33 g/mol
Exact Mass346.07
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide
SMILESCCC(Sc1nccc(C(F)(F)F)n1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C13H13F3N4O2S/c1-3-8(11(21)19-10-6-7(2)22-20-10)23-12-17-5-4-9(18-12)13(14,15)16/h4-6,8H,3H2,1-2H3,(H,19,20,21)
InChIKeyNFQXPLILBAAGCT-UHFFFAOYSA-N
XLogP3.30
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide (CID 24633371) is N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide is CCC(Sc1nccc(C(F)(F)F)n1)C(=O)Nc1cc(C)on1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide?
The InChIKey is NFQXPLILBAAGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2S/c1-3-8(11(21)19-10-6-7(2)22-20-10)23-12-17-5-4-9(18-12)13(14,15)16/h4-6,8H,3H2,1-2H3,(H,19,20,21).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide has a molecular weight of 346.33 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide is sourced from PubChem (CID 24633371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).