tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-cyclopentylcarbamate

C14H18BrF3N2O2S — CID 167193454

IUPACtert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-cyclopentylcarbamate
SMILESCC(C)(C)OC(=O)N(c1nc(C(F)(F)F)c(Br)s1)C1CCCC1
InChIInChI=1S/C14H18BrF3N2O2S/c1-13(2,3)22-12(21)20(8-6-4-5-7-8)11-19-9(10(15)23-11)14(16,17)18/h8H,4-7H2,1-3H3
InChIKeyKXWKGTHCIYFFJB-UHFFFAOYSA-N
MW415.28 g/mol
LogP5.61
Rot. Bonds2

About tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-cyclopentylcarbamate

tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-cyclopentylcarbamate (PubChem CID 167193454) has the molecular formula C14H18BrF3N2O2S and a molecular weight of 415.28 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-cyclopentylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-cyclopentylcarbamate
PubChem CID167193454
Molecular FormulaC14H18BrF3N2O2S
Molecular Weight415.28 g/mol
Exact Mass414.02
IUPAC Nametert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-cyclopentylcarbamate
SMILESCC(C)(C)OC(=O)N(c1nc(C(F)(F)F)c(Br)s1)C1CCCC1
InChIInChI=1S/C14H18BrF3N2O2S/c1-13(2,3)22-12(21)20(8-6-4-5-7-8)11-19-9(10(15)23-11)14(16,17)18/h8H,4-7H2,1-3H3
InChIKeyKXWKGTHCIYFFJB-UHFFFAOYSA-N
XLogP5.61
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.28
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-cyclopentylcarbamate?
The IUPAC name of tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-cyclopentylcarbamate (CID 167193454) is tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-cyclopentylcarbamate.
What is the SMILES notation for tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-cyclopentylcarbamate?
The canonical SMILES for tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-cyclopentylcarbamate is CC(C)(C)OC(=O)N(c1nc(C(F)(F)F)c(Br)s1)C1CCCC1.
What is the InChIKey of tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-cyclopentylcarbamate?
The InChIKey is KXWKGTHCIYFFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N2O2S/c1-13(2,3)22-12(21)20(8-6-4-5-7-8)11-19-9(10(15)23-11)14(16,17)18/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-cyclopentylcarbamate?
tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-cyclopentylcarbamate has a molecular weight of 415.28 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-cyclopentylcarbamate is sourced from PubChem (CID 167193454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).