2-(2-amino-1,3-thiazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C11H12F3N3OS — CID 114489858

IUPAC2-(2-amino-1,3-thiazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESNc1nc(CC(=O)N2CC=C(C(F)(F)F)CC2)cs1
InChIInChI=1S/C11H12F3N3OS/c12-11(13,14)7-1-3-17(4-2-7)9(18)5-8-6-19-10(15)16-8/h1,6H,2-5H2,(H2,15,16)
InChIKeyFYICAGRGRXRBGT-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.99
Rot. Bonds2

About 2-(2-amino-1,3-thiazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

2-(2-amino-1,3-thiazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 114489858) has the molecular formula C11H12F3N3OS and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID114489858
Molecular FormulaC11H12F3N3OS
Molecular Weight291.30 g/mol
Exact Mass291.07
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESNc1nc(CC(=O)N2CC=C(C(F)(F)F)CC2)cs1
InChIInChI=1S/C11H12F3N3OS/c12-11(13,14)7-1-3-17(4-2-7)9(18)5-8-6-19-10(15)16-8/h1,6H,2-5H2,(H2,15,16)
InChIKeyFYICAGRGRXRBGT-UHFFFAOYSA-N
XLogP1.99
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 114489858) is 2-(2-amino-1,3-thiazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is Nc1nc(CC(=O)N2CC=C(C(F)(F)F)CC2)cs1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is FYICAGRGRXRBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3OS/c12-11(13,14)7-1-3-17(4-2-7)9(18)5-8-6-19-10(15)16-8/h1,6H,2-5H2,(H2,15,16).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
2-(2-amino-1,3-thiazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 291.30 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 114489858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).