tert-butyl N-[1-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamate

C12H16F3N3O3S — CID 78865889

IUPACtert-butyl N-[1-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H16F3N3O3S/c1-6(16-10(20)21-11(2,3)4)8(19)18-9-17-7(5-22-9)12(13,14)15/h5-6H,1-4H3,(H,16,20)(H,17,18,19)
InChIKeyXOGDVRIDYOWCMF-UHFFFAOYSA-N
MW339.34 g/mol
LogP3.01
Rot. Bonds3

About tert-butyl N-[1-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamate

tert-butyl N-[1-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamate (PubChem CID 78865889) has the molecular formula C12H16F3N3O3S and a molecular weight of 339.34 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamate
PubChem CID78865889
Molecular FormulaC12H16F3N3O3S
Molecular Weight339.34 g/mol
Exact Mass339.09
IUPAC Nametert-butyl N-[1-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H16F3N3O3S/c1-6(16-10(20)21-11(2,3)4)8(19)18-9-17-7(5-22-9)12(13,14)15/h5-6H,1-4H3,(H,16,20)(H,17,18,19)
InChIKeyXOGDVRIDYOWCMF-UHFFFAOYSA-N
XLogP3.01
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamate (CID 78865889) is tert-butyl N-[1-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)Nc1nc(C(F)(F)F)cs1.
What is the InChIKey of tert-butyl N-[1-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is XOGDVRIDYOWCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3S/c1-6(16-10(20)21-11(2,3)4)8(19)18-9-17-7(5-22-9)12(13,14)15/h5-6H,1-4H3,(H,16,20)(H,17,18,19).
What are the key properties of tert-butyl N-[1-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamate?
tert-butyl N-[1-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 339.34 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 78865889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).