2-[(3S)-4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide

C15H21F3N4O2S — CID 95861619

IUPAC2-[(3S)-4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCSc1ncc(CN2CCOC[C@@H]2CC(=O)NCC(F)(F)F)cn1
InChIInChI=1S/C15H21F3N4O2S/c1-2-25-14-19-6-11(7-20-14)8-22-3-4-24-9-12(22)5-13(23)21-10-15(16,17)18/h6-7,12H,2-5,8-10H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyGBHQNEIXRJLKQO-LBPRGKRZSA-N
MW378.42 g/mol
LogP1.86
Rot. Bonds7

About 2-[(3S)-4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[(3S)-4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 95861619) has the molecular formula C15H21F3N4O2S and a molecular weight of 378.42 g/mol. Its IUPAC name is 2-[(3S)-4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID95861619
Molecular FormulaC15H21F3N4O2S
Molecular Weight378.42 g/mol
Exact Mass378.13
IUPAC Name2-[(3S)-4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCSc1ncc(CN2CCOC[C@@H]2CC(=O)NCC(F)(F)F)cn1
InChIInChI=1S/C15H21F3N4O2S/c1-2-25-14-19-6-11(7-20-14)8-22-3-4-24-9-12(22)5-13(23)21-10-15(16,17)18/h6-7,12H,2-5,8-10H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyGBHQNEIXRJLKQO-LBPRGKRZSA-N
XLogP1.86
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(3S)-4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 95861619) is 2-[(3S)-4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(3S)-4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(3S)-4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide is CCSc1ncc(CN2CCOC[C@@H]2CC(=O)NCC(F)(F)F)cn1.
What is the InChIKey of 2-[(3S)-4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is GBHQNEIXRJLKQO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21F3N4O2S/c1-2-25-14-19-6-11(7-20-14)8-22-3-4-24-9-12(22)5-13(23)21-10-15(16,17)18/h6-7,12H,2-5,8-10H2,1H3,(H,21,23)/t12-/m0/s1.
What are the key properties of 2-[(3S)-4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(3S)-4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 378.42 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 95861619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).