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

C17H15F3N4O4S2 — CID 3245634

IUPACN-(5-methyl-1,2-oxazol-3-yl)-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCc1cc(NC(=O)CCCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)no1
InChIInChI=1S/C17H15F3N4O4S2/c1-10-8-14(24-28-10)23-15(25)5-3-7-30(26,27)16-21-11(12-4-2-6-29-12)9-13(22-16)17(18,19)20/h2,4,6,8-9H,3,5,7H2,1H3,(H,23,24,25)
InChIKeyXGDMKEYIMVIZGF-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.71
Rot. Bonds7

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

N-(5-methyl-1,2-oxazol-3-yl)-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (PubChem CID 3245634) has the molecular formula C17H15F3N4O4S2 and a molecular weight of 460.46 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
PubChem CID3245634
Molecular FormulaC17H15F3N4O4S2
Molecular Weight460.46 g/mol
Exact Mass460.05
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCc1cc(NC(=O)CCCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)no1
InChIInChI=1S/C17H15F3N4O4S2/c1-10-8-14(24-28-10)23-15(25)5-3-7-30(26,27)16-21-11(12-4-2-6-29-12)9-13(22-16)17(18,19)20/h2,4,6,8-9H,3,5,7H2,1H3,(H,23,24,25)
InChIKeyXGDMKEYIMVIZGF-UHFFFAOYSA-N
XLogP3.71
TPSA115.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-methylisoxazol-3-yl)-2-(4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-ylthio)acetamide
CID 656360
N-(5-methyl-3-isoxazolyl)-3-{[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}propanamide
CID 2037235
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}acetamide
CID 2130230
N-(5-methyl-3-isoxazolyl)-3-{[4-(2-thienyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}propanamide
CID 2237010
N-(5-Methylisoxazol-3-yl)-2-((4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl)thio)propanamide
CID 3145628
N-(5-methyl-1,2-oxazol-3-yl)-2-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 1140849
2-{[3-Cyano-6-(thiophen-2-YL)-4-(trifluoromethyl)pyridin-2-YL]sulfanyl}-N-(5-methyl-1,2-oxazol-3-YL)butanamide
CID 22331401
N-(4-methyl-1,2-oxazol-3-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 53364583
N-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
CID 71696397
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 993288
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 993289
2-{[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanyl}-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 51364998

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (CID 3245634) is N-(5-methyl-1,2-oxazol-3-yl)-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is Cc1cc(NC(=O)CCCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The InChIKey is XGDMKEYIMVIZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O4S2/c1-10-8-14(24-28-10)23-15(25)5-3-7-30(26,27)16-21-11(12-4-2-6-29-12)9-13(22-16)17(18,19)20/h2,4,6,8-9H,3,5,7H2,1H3,(H,23,24,25).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
N-(5-methyl-1,2-oxazol-3-yl)-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide has a molecular weight of 460.46 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is sourced from PubChem (CID 3245634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).