3-oxo-3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide

C13H16F3N3O2S — CID 136521667

IUPAC3-oxo-3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(CC(=O)N1CCC(c2nccs2)CC1)NCC(F)(F)F
InChIInChI=1S/C13H16F3N3O2S/c14-13(15,16)8-18-10(20)7-11(21)19-4-1-9(2-5-19)12-17-3-6-22-12/h3,6,9H,1-2,4-5,7-8H2,(H,18,20)
InChIKeyGVRNGMTUEFDGRL-UHFFFAOYSA-N
MW335.35 g/mol
LogP1.92
Rot. Bonds4

About 3-oxo-3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide

3-oxo-3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 136521667) has the molecular formula C13H16F3N3O2S and a molecular weight of 335.35 g/mol. Its IUPAC name is 3-oxo-3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name3-oxo-3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID136521667
Molecular FormulaC13H16F3N3O2S
Molecular Weight335.35 g/mol
Exact Mass335.09
IUPAC Name3-oxo-3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(CC(=O)N1CCC(c2nccs2)CC1)NCC(F)(F)F
InChIInChI=1S/C13H16F3N3O2S/c14-13(15,16)8-18-10(20)7-11(21)19-4-1-9(2-5-19)12-17-3-6-22-12/h3,6,9H,1-2,4-5,7-8H2,(H,18,20)
InChIKeyGVRNGMTUEFDGRL-UHFFFAOYSA-N
XLogP1.92
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 3-oxo-3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide (CID 136521667) is 3-oxo-3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 3-oxo-3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 3-oxo-3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide is O=C(CC(=O)N1CCC(c2nccs2)CC1)NCC(F)(F)F.
What is the InChIKey of 3-oxo-3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is GVRNGMTUEFDGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2S/c14-13(15,16)8-18-10(20)7-11(21)19-4-1-9(2-5-19)12-17-3-6-22-12/h3,6,9H,1-2,4-5,7-8H2,(H,18,20).
What are the key properties of 3-oxo-3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide?
3-oxo-3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 335.35 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 136521667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).