(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C18H15F3N4O2S — CID 993289

IUPAC(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCc1cc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)no1
InChIInChI=1S/C18H15F3N4O2S/c1-10-8-15(25-27-10)24-16(26)11(2)28-17-22-13(12-6-4-3-5-7-12)9-14(23-17)18(19,20)21/h3-9,11H,1-2H3,(H,24,25,26)/t11-/m0/s1
InChIKeyQEHFVUPTTHJXLQ-NSHDSACASA-N
MW408.41 g/mol
LogP4.58
Rot. Bonds5

About (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 993289) has the molecular formula C18H15F3N4O2S and a molecular weight of 408.41 g/mol. Its IUPAC name is (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID993289
Molecular FormulaC18H15F3N4O2S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC Name(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCc1cc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)no1
InChIInChI=1S/C18H15F3N4O2S/c1-10-8-15(25-27-10)24-16(26)11(2)28-17-22-13(12-6-4-3-5-7-12)9-14(23-17)18(19,20)21/h3-9,11H,1-2H3,(H,24,25,26)/t11-/m0/s1
InChIKeyQEHFVUPTTHJXLQ-NSHDSACASA-N
XLogP4.58
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-methylisoxazol-3-yl)-2-(4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-ylthio)acetamide
CID 656360
2-[2-(2-Cyclopentyl-ethyl)-quinazolin-4-ylsulfanyl]-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 651643
3-[4-(4-Methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-N-(5-methyl-isoxazol-3-yl)-propionamide
CID 652820
N-(5-Methyl-isoxazol-3-yl)-2-(2-propyl-quinazolin-4-ylsulfanyl)-acetamide
CID 653552
2-((4-(4-Methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
CID 993322
N-(5-methyl-3-isoxazolyl)-2-[(2-propan-2-yl-4-quinazolinyl)thio]acetamide
CID 1442803
N-(5-methyl-1,2-oxazol-3-yl)-2-quinazolin-4-ylsulfanylacetamide
CID 2607885
N-(5-methylisoxazol-3-yl)-4-{[4-thien-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide
CID 3245634
2-{[2-(2-Fluorophenyl)-6,8-dimethyl-5,7-dioxo-5H,6H,7H,8H-[1,3]diazino[4,5-D]pyrimidin-4-YL]sulfanyl}-N-(5-methyl-1,2-oxazol-3-YL)acetamide
CID 16030776
2-((6,8-dimethyl-5,7-dioxo-2-phenyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
CID 16195666
2-(2-Cyclohexyl-quinazolin-4-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 649052
Acetamide,2-[[2-(tert-butyl)-4-quinazolinyl]thio]-N-(5-methyl-3-isoxazolyl)-
CID 1442423

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 993289) is (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is Cc1cc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)no1.
What is the InChIKey of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is QEHFVUPTTHJXLQ-NSHDSACASA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c1-10-8-15(25-27-10)24-16(26)11(2)28-17-22-13(12-6-4-3-5-7-12)9-14(23-17)18(19,20)21/h3-9,11H,1-2H3,(H,24,25,26)/t11-/m0/s1.
What are the key properties of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 408.41 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 993289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).