(5-ethyl-1,2-oxazol-3-yl)-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone

C20H19F3N4O2S — CID 92589047

IUPAC(5-ethyl-1,2-oxazol-3-yl)-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESCCc1cc(C(=O)N2CCC[C@H](c3nc(-c4cccs4)cc(C(F)(F)F)n3)C2)no1
InChIInChI=1S/C20H19F3N4O2S/c1-2-13-9-15(26-29-13)19(28)27-7-3-5-12(11-27)18-24-14(16-6-4-8-30-16)10-17(25-18)20(21,22)23/h4,6,8-10,12H,2-3,5,7,11H2,1H3/t12-/m0/s1
InChIKeyJPTXQNSELYDJGG-LBPRGKRZSA-N
MW436.46 g/mol
LogP4.79
Rot. Bonds4

About (5-ethyl-1,2-oxazol-3-yl)-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone

(5-ethyl-1,2-oxazol-3-yl)-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone (PubChem CID 92589047) has the molecular formula C20H19F3N4O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is (5-ethyl-1,2-oxazol-3-yl)-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-ethyl-1,2-oxazol-3-yl)-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone
PubChem CID92589047
Molecular FormulaC20H19F3N4O2S
Molecular Weight436.46 g/mol
Exact Mass436.12
IUPAC Name(5-ethyl-1,2-oxazol-3-yl)-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESCCc1cc(C(=O)N2CCC[C@H](c3nc(-c4cccs4)cc(C(F)(F)F)n3)C2)no1
InChIInChI=1S/C20H19F3N4O2S/c1-2-13-9-15(26-29-13)19(28)27-7-3-5-12(11-27)18-24-14(16-6-4-8-30-16)10-17(25-18)20(21,22)23/h4,6,8-10,12H,2-3,5,7,11H2,1H3/t12-/m0/s1
InChIKeyJPTXQNSELYDJGG-LBPRGKRZSA-N
XLogP4.79
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methylpyrazol-3-yl)-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92566235
(3-methyl-4-pyridinyl)-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92563351
2-methyl-3-pyrazol-1-yl-1-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 110239052
(3R)-3-pyrazol-1-yl-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]butan-1-one
CID 92581730
1-[2-oxo-2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethyl]pyrimidin-2-one
CID 110239053
(5-ethyl-1,2-oxazol-3-yl)-[(3R)-3-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methanone
CID 92589040
(2-methylpyrazol-3-yl)-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone
CID 92553558
(4-aminophenyl)-[3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone
CID 110250118
(5-ethyl-1,2-oxazol-3-yl)-[3-[6-propan-2-yl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 110235785
(5-thiophen-2-yl-1H-pyrazol-3-yl)-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 90540055
[(3S)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-1-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone
CID 124972241
(5-ethyl-1,2-oxazol-3-yl)-[3-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]methanone
CID 110237619

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1,2-oxazol-3-yl)-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (5-ethyl-1,2-oxazol-3-yl)-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone (CID 92589047) is (5-ethyl-1,2-oxazol-3-yl)-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-ethyl-1,2-oxazol-3-yl)-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (5-ethyl-1,2-oxazol-3-yl)-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone is CCc1cc(C(=O)N2CCC[C@H](c3nc(-c4cccs4)cc(C(F)(F)F)n3)C2)no1.
What is the InChIKey of (5-ethyl-1,2-oxazol-3-yl)-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone?
The InChIKey is JPTXQNSELYDJGG-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19F3N4O2S/c1-2-13-9-15(26-29-13)19(28)27-7-3-5-12(11-27)18-24-14(16-6-4-8-30-16)10-17(25-18)20(21,22)23/h4,6,8-10,12H,2-3,5,7,11H2,1H3/t12-/m0/s1.
What are the key properties of (5-ethyl-1,2-oxazol-3-yl)-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone?
(5-ethyl-1,2-oxazol-3-yl)-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone has a molecular weight of 436.46 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1,2-oxazol-3-yl)-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 92589047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).