1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one

C13H18F3N3OS — CID 95770149

IUPAC1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
SMILESO=C(CCNCC(F)(F)F)N1CCCC[C@H]1c1nccs1
InChIInChI=1S/C13H18F3N3OS/c14-13(15,16)9-17-5-4-11(20)19-7-2-1-3-10(19)12-18-6-8-21-12/h6,8,10,17H,1-5,7,9H2/t10-/m0/s1
InChIKeyXEGLDYUJFCXQMI-JTQLQIEISA-N
MW321.37 g/mol
LogP2.74
Rot. Bonds5

About 1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one

1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one (PubChem CID 95770149) has the molecular formula C13H18F3N3OS and a molecular weight of 321.37 g/mol. Its IUPAC name is 1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
PubChem CID95770149
Molecular FormulaC13H18F3N3OS
Molecular Weight321.37 g/mol
Exact Mass321.11
IUPAC Name1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
SMILESO=C(CCNCC(F)(F)F)N1CCCC[C@H]1c1nccs1
InChIInChI=1S/C13H18F3N3OS/c14-13(15,16)9-17-5-4-11(20)19-7-2-1-3-10(19)12-18-6-8-21-12/h6,8,10,17H,1-5,7,9H2/t10-/m0/s1
InChIKeyXEGLDYUJFCXQMI-JTQLQIEISA-N
XLogP2.74
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
The IUPAC name of 1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one (CID 95770149) is 1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
The canonical SMILES for 1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one is O=C(CCNCC(F)(F)F)N1CCCC[C@H]1c1nccs1.
What is the InChIKey of 1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
The InChIKey is XEGLDYUJFCXQMI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18F3N3OS/c14-13(15,16)9-17-5-4-11(20)19-7-2-1-3-10(19)12-18-6-8-21-12/h6,8,10,17H,1-5,7,9H2/t10-/m0/s1.
What are the key properties of 1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one has a molecular weight of 321.37 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one is sourced from PubChem (CID 95770149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).