tert-butyl N-[4-(5-aminooxy-2-fluorophenyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]carbamate

C21H19F4N3O3S — CID 160967673

IUPACtert-butyl N-[4-(5-aminooxy-2-fluorophenyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cc(ON)ccc2F)cs1
InChIInChI=1S/C21H19F4N3O3S/c1-20(2,3)30-19(29)28(13-6-4-5-12(9-13)21(23,24)25)18-27-17(11-32-18)15-10-14(31-26)7-8-16(15)22/h4-11H,26H2,1-3H3
InChIKeyRYGNZASTLMXBKP-UHFFFAOYSA-N
MW469.46 g/mol
LogP6.29
Rot. Bonds4

About tert-butyl N-[4-(5-aminooxy-2-fluorophenyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[4-(5-aminooxy-2-fluorophenyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 160967673) has the molecular formula C21H19F4N3O3S and a molecular weight of 469.46 g/mol. Its IUPAC name is tert-butyl N-[4-(5-aminooxy-2-fluorophenyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-aminooxy-2-fluorophenyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID160967673
Molecular FormulaC21H19F4N3O3S
Molecular Weight469.46 g/mol
Exact Mass469.11
IUPAC Nametert-butyl N-[4-(5-aminooxy-2-fluorophenyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cc(ON)ccc2F)cs1
InChIInChI=1S/C21H19F4N3O3S/c1-20(2,3)30-19(29)28(13-6-4-5-12(9-13)21(23,24)25)18-27-17(11-32-18)15-10-14(31-26)7-8-16(15)22/h4-11H,26H2,1-3H3
InChIKeyRYGNZASTLMXBKP-UHFFFAOYSA-N
XLogP6.29
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-aminooxy-2-fluorophenyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-aminooxy-2-fluorophenyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]carbamate (CID 160967673) is tert-butyl N-[4-(5-aminooxy-2-fluorophenyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-aminooxy-2-fluorophenyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-aminooxy-2-fluorophenyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cc(ON)ccc2F)cs1.
What is the InChIKey of tert-butyl N-[4-(5-aminooxy-2-fluorophenyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is RYGNZASTLMXBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O3S/c1-20(2,3)30-19(29)28(13-6-4-5-12(9-13)21(23,24)25)18-27-17(11-32-18)15-10-14(31-26)7-8-16(15)22/h4-11H,26H2,1-3H3.
What are the key properties of tert-butyl N-[4-(5-aminooxy-2-fluorophenyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[4-(5-aminooxy-2-fluorophenyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 469.46 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-aminooxy-2-fluorophenyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 160967673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).