N-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide

C16H15F3N4O4S2 — CID 71696397

IUPACN-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
SMILESCC1CC(NC(=O)CCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)=NO1
InChIInChI=1S/C16H15F3N4O4S2/c1-9-7-13(23-27-9)22-14(24)4-6-29(25,26)15-20-10(11-3-2-5-28-11)8-12(21-15)16(17,18)19/h2-3,5,8-9H,4,6-7H2,1H3,(H,22,23,24)
InChIKeyVSWAJUIKVAKHEO-UHFFFAOYSA-N
MW448.45 g/mol
LogP2.63
Rot. Bonds5

About N-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide

N-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide (PubChem CID 71696397) has the molecular formula C16H15F3N4O4S2 and a molecular weight of 448.45 g/mol. Its IUPAC name is N-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide.

Molecular Properties

Compound NameN-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
PubChem CID71696397
Molecular FormulaC16H15F3N4O4S2
Molecular Weight448.45 g/mol
Exact Mass448.05
IUPAC NameN-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
SMILESCC1CC(NC(=O)CCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)=NO1
InChIInChI=1S/C16H15F3N4O4S2/c1-9-7-13(23-27-9)22-14(24)4-6-29(25,26)15-20-10(11-3-2-5-28-11)8-12(21-15)16(17,18)19/h2-3,5,8-9H,4,6-7H2,1H3,(H,22,23,24)
InChIKeyVSWAJUIKVAKHEO-UHFFFAOYSA-N
XLogP2.63
TPSA110.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
The IUPAC name of N-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide (CID 71696397) is N-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide.
What is the SMILES notation for N-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
The canonical SMILES for N-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide is CC1CC(NC(=O)CCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)=NO1.
What is the InChIKey of N-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
The InChIKey is VSWAJUIKVAKHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O4S2/c1-9-7-13(23-27-9)22-14(24)4-6-29(25,26)15-20-10(11-3-2-5-28-11)8-12(21-15)16(17,18)19/h2-3,5,8-9H,4,6-7H2,1H3,(H,22,23,24).
What are the key properties of N-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
N-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide has a molecular weight of 448.45 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide is sourced from PubChem (CID 71696397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).