[(3S)-3-ethylmorpholin-4-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone

C15H17F3N4O2S — CID 70782023

IUPAC[(3S)-3-ethylmorpholin-4-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone
SMILESCC[C@H]1COCCN1C(=O)c1csc(-n2nc(C)cc2C(F)(F)F)n1
InChIInChI=1S/C15H17F3N4O2S/c1-3-10-7-24-5-4-21(10)13(23)11-8-25-14(19-11)22-12(15(16,17)18)6-9(2)20-22/h6,8,10H,3-5,7H2,1-2H3/t10-/m0/s1
InChIKeyZUNZRAYLXGPNJH-JTQLQIEISA-N
MW374.39 g/mol
LogP2.91
Rot. Bonds3

About [(3S)-3-ethylmorpholin-4-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone

[(3S)-3-ethylmorpholin-4-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone (PubChem CID 70782023) has the molecular formula C15H17F3N4O2S and a molecular weight of 374.39 g/mol. Its IUPAC name is [(3S)-3-ethylmorpholin-4-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-ethylmorpholin-4-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone
PubChem CID70782023
Molecular FormulaC15H17F3N4O2S
Molecular Weight374.39 g/mol
Exact Mass374.10
IUPAC Name[(3S)-3-ethylmorpholin-4-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone
SMILESCC[C@H]1COCCN1C(=O)c1csc(-n2nc(C)cc2C(F)(F)F)n1
InChIInChI=1S/C15H17F3N4O2S/c1-3-10-7-24-5-4-21(10)13(23)11-8-25-14(19-11)22-12(15(16,17)18)6-9(2)20-22/h6,8,10H,3-5,7H2,1-2H3/t10-/m0/s1
InChIKeyZUNZRAYLXGPNJH-JTQLQIEISA-N
XLogP2.91
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-ethylmorpholin-4-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(3S)-3-ethylmorpholin-4-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone (CID 70782023) is [(3S)-3-ethylmorpholin-4-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(3S)-3-ethylmorpholin-4-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(3S)-3-ethylmorpholin-4-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone is CC[C@H]1COCCN1C(=O)c1csc(-n2nc(C)cc2C(F)(F)F)n1.
What is the InChIKey of [(3S)-3-ethylmorpholin-4-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone?
The InChIKey is ZUNZRAYLXGPNJH-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17F3N4O2S/c1-3-10-7-24-5-4-21(10)13(23)11-8-25-14(19-11)22-12(15(16,17)18)6-9(2)20-22/h6,8,10H,3-5,7H2,1-2H3/t10-/m0/s1.
What are the key properties of [(3S)-3-ethylmorpholin-4-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone?
[(3S)-3-ethylmorpholin-4-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone has a molecular weight of 374.39 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-ethylmorpholin-4-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 70782023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).