tert-butyl N-[2-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate

C12H16F3N3O3S — CID 138461627

IUPACtert-butyl N-[2-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
SMILESCc1sc(NC(=O)CNC(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C12H16F3N3O3S/c1-6-8(12(13,14)15)18-9(22-6)17-7(19)5-16-10(20)21-11(2,3)4/h5H2,1-4H3,(H,16,20)(H,17,18,19)
InChIKeyDYZOCYMMTHZEFQ-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.93
Rot. Bonds3

About tert-butyl N-[2-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 138461627) has the molecular formula C12H16F3N3O3S and a molecular weight of 339.34 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID138461627
Molecular FormulaC12H16F3N3O3S
Molecular Weight339.34 g/mol
Exact Mass339.09
IUPAC Nametert-butyl N-[2-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
SMILESCc1sc(NC(=O)CNC(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C12H16F3N3O3S/c1-6-8(12(13,14)15)18-9(22-6)17-7(19)5-16-10(20)21-11(2,3)4/h5H2,1-4H3,(H,16,20)(H,17,18,19)
InChIKeyDYZOCYMMTHZEFQ-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 138459326
tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 138459412
tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate;propylurea
CID 142543303
tert-butyl N-[2-[[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate;propane;propylurea
CID 142543306
tert-butyl N-[4-(difluoromethyl)-5-methyl-1,3-thiazol-2-yl]carbamate
CID 151355104
tert-butyl N-[2-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate;ethane;propylurea
CID 156648367
[2-[[2-[[2-[(2-Methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl butanoate
CID 166974456
tert-butyl N-[1-oxo-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamate
CID 78865889
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958497
[2-(4,5-Dimethyl-thiazol-2-ylamino)-ethyl]-carbamic Acid Tert-Butyl Ester
CID 86597775
tert-butyl N-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopentan-2-yl]carbamate
CID 88046683
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methylpropylamino)acetamide
CID 813221

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate (CID 138461627) is tert-butyl N-[2-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate is Cc1sc(NC(=O)CNC(=O)OC(C)(C)C)nc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is DYZOCYMMTHZEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3S/c1-6-8(12(13,14)15)18-9(22-6)17-7(19)5-16-10(20)21-11(2,3)4/h5H2,1-4H3,(H,16,20)(H,17,18,19).
What are the key properties of tert-butyl N-[2-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 339.34 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 138461627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).