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

C11H14F3N3O3S — CID 90947018

IUPACtert-butyl N-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnc(NC(=O)C(F)(F)F)s1
InChIInChI=1S/C11H14F3N3O3S/c1-10(2,3)20-9(19)16-5-6-4-15-8(21-6)17-7(18)11(12,13)14/h4H,5H2,1-3H3,(H,16,19)(H,15,17,18)
InChIKeyPOQYXRSEFCLYIG-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.67
Rot. Bonds3

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

tert-butyl N-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamate (PubChem CID 90947018) has the molecular formula C11H14F3N3O3S and a molecular weight of 325.31 g/mol. Its IUPAC name is tert-butyl N-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamate
PubChem CID90947018
Molecular FormulaC11H14F3N3O3S
Molecular Weight325.31 g/mol
Exact Mass325.07
IUPAC Nametert-butyl N-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnc(NC(=O)C(F)(F)F)s1
InChIInChI=1S/C11H14F3N3O3S/c1-10(2,3)20-9(19)16-5-6-4-15-8(21-6)17-7(18)11(12,13)14/h4H,5H2,1-3H3,(H,16,19)(H,15,17,18)
InChIKeyPOQYXRSEFCLYIG-UHFFFAOYSA-N
XLogP2.67
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[5-(aminomethyl)-1,3-thiazol-2-yl]carbamate
CID 11601064
[2-[(2,2,2-Trifluoroacetyl)amino]-1,3-thiazol-5-yl]methylcarbamic acid
CID 23115804
Tert-butyl (2-{2-[(trifluoroacetyl)amino]-1,3-thiazol-5-yl}ethyl)carbamate
CID 86612436
Tert-butyl-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamic acid
CID 87871120
N-[5-[(2-aminoethylamino)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide
CID 88680398
tert-butyl N-[(1S,3R)-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclohexyl]carbamate
CID 168914117
tert-butyl N-[5-(aminomethyl)-1,3-thiazol-2-yl]-N-(4,4-difluorocyclohexyl)carbamate
CID 170765163
tert-butyl N-[[2-[(4,4-difluorocyclohexyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate
CID 174276323
tert-butyl N-[[2-[(3,3-difluorocyclobutyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate
CID 174276402
2,2,2-trifluoroethyl N-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]carbamate
CID 47359696
2,2,2-trifluoroethyl N-(5-methyl-1,3-thiazol-2-yl)carbamate
CID 61777498
1-[[2-(Ethylamino)-1,3-thiazol-5-yl]methyl]-5-fluoropyrimidine-2,4-dione
CID 79774180

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamate (CID 90947018) is tert-butyl N-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cnc(NC(=O)C(F)(F)F)s1.
What is the InChIKey of tert-butyl N-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamate?
The InChIKey is POQYXRSEFCLYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3S/c1-10(2,3)20-9(19)16-5-6-4-15-8(21-6)17-7(18)11(12,13)14/h4H,5H2,1-3H3,(H,16,19)(H,15,17,18).
What are the key properties of tert-butyl N-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamate?
tert-butyl N-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamate has a molecular weight of 325.31 g/mol, XLogP of 2.67, 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-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamate is sourced from PubChem (CID 90947018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).