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

C16H13F3N4O4S2 — CID 2237010

IUPACN-(5-methyl-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/C16H13F3N4O4S2/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/h2-3,5,7-8H,4,6H2,1H3,(H,22,23,24)
InChIKeyBGMNODYHQJYOAN-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.32
Rot. Bonds6

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

N-(5-methyl-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide (PubChem CID 2237010) has the molecular formula C16H13F3N4O4S2 and a molecular weight of 446.43 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
PubChem CID2237010
Molecular FormulaC16H13F3N4O4S2
Molecular Weight446.43 g/mol
Exact Mass446.03
IUPAC NameN-(5-methyl-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/C16H13F3N4O4S2/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/h2-3,5,7-8H,4,6H2,1H3,(H,22,23,24)
InChIKeyBGMNODYHQJYOAN-UHFFFAOYSA-N
XLogP3.32
TPSA115.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.32
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-methylisoxazol-3-yl)-4-{[4-thien-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide
CID 3245634
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-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
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
2-{[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanyl}-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 51365055

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide (CID 2237010) is N-(5-methyl-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-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
The canonical SMILES for N-(5-methyl-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-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
The InChIKey is BGMNODYHQJYOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O4S2/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/h2-3,5,7-8H,4,6H2,1H3,(H,22,23,24).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
N-(5-methyl-1,2-oxazol-3-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide has a molecular weight of 446.43 g/mol, XLogP of 3.32, 6 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)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide is sourced from PubChem (CID 2237010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).