tert-butyl N-[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]ethyl]carbamate

C12H16F3N3O3S — CID 86612436

IUPACtert-butyl N-[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cnc(NC(=O)C(F)(F)F)s1
InChIInChI=1S/C12H16F3N3O3S/c1-11(2,3)21-10(20)16-5-4-7-6-17-9(22-7)18-8(19)12(13,14)15/h6H,4-5H2,1-3H3,(H,16,20)(H,17,18,19)
InChIKeyAAKWSSOTOJTGGS-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.71
Rot. Bonds4

About tert-butyl N-[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]ethyl]carbamate

tert-butyl N-[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]ethyl]carbamate (PubChem CID 86612436) has the molecular formula C12H16F3N3O3S and a molecular weight of 339.34 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]ethyl]carbamate
PubChem CID86612436
Molecular FormulaC12H16F3N3O3S
Molecular Weight339.34 g/mol
Exact Mass339.09
IUPAC Nametert-butyl N-[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cnc(NC(=O)C(F)(F)F)s1
InChIInChI=1S/C12H16F3N3O3S/c1-11(2,3)21-10(20)16-5-4-7-6-17-9(22-7)18-8(19)12(13,14)15/h6H,4-5H2,1-3H3,(H,16,20)(H,17,18,19)
InChIKeyAAKWSSOTOJTGGS-UHFFFAOYSA-N
XLogP2.71
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-Butyl (5-(2-aminoethyl)thiazol-2-yl)carbamate
CID 45117855
N-(5-ethyl-1,3-thiazol-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 71994018
N-(5-ethyl-1,3-thiazol-2-yl)-2,2,2-trifluoroacetamide
CID 12954380
2-[2-[(2,2,2-Trifluoroacetyl)amino]-1,3-thiazol-5-yl]ethylcarbamic acid
CID 23115832
Tert-butyl 4-{2-[(trifluoroacetyl)amino]-1,3-thiazol-5-yl}piperidine-1-carboxylate
CID 23115875
1-Butyl-3-ethyl-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea
CID 59149481
4-[5-(2,2,2-Trifluoro-ethyl)-thiazol-2-yl]-piperazine-1-carboxylic acid tert-butyl ester
CID 67549439
Tert-butyl({2-[(trifluoroacetyl)amino]-1,3-thiazol-5-yl}methyl)carbamate
CID 90947018
tert-butyl N-[(1S,3R)-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclohexyl]carbamate
CID 168914117
tert-butyl N-[[2-[(3,3-difluorocyclobutyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate
CID 174276402
N-[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]ethyl]carbamate
CID 23115831
2,2,2-trifluoroethyl N-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]carbamate
CID 47359696

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]ethyl]carbamate (CID 86612436) is tert-butyl N-[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cnc(NC(=O)C(F)(F)F)s1.
What is the InChIKey of tert-butyl N-[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]ethyl]carbamate?
The InChIKey is AAKWSSOTOJTGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3S/c1-11(2,3)21-10(20)16-5-4-7-6-17-9(22-7)18-8(19)12(13,14)15/h6H,4-5H2,1-3H3,(H,16,20)(H,17,18,19).
What are the key properties of tert-butyl N-[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]ethyl]carbamate?
tert-butyl N-[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]ethyl]carbamate has a molecular weight of 339.34 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]ethyl]carbamate is sourced from PubChem (CID 86612436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).