tert-butyl N-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-7-yl]oxy]-N-ethylcarbamate

C24H24F2N4O4S — CID 175372454

IUPACtert-butyl N-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-7-yl]oxy]-N-ethylcarbamate
SMILESCCN(Oc1cccc2nc(-c3cc(C)cc4nc(OC(F)F)cnc34)sc12)C(=O)OC(C)(C)C
InChIInChI=1S/C24H24F2N4O4S/c1-6-30(23(31)33-24(3,4)5)34-17-9-7-8-15-20(17)35-21(29-15)14-10-13(2)11-16-19(14)27-12-18(28-16)32-22(25)26/h7-12,22H,6H2,1-5H3
InChIKeyJYYXRGUTFKJOMD-UHFFFAOYSA-N
MW502.54 g/mol
LogP6.37
Rot. Bonds6

About tert-butyl N-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-7-yl]oxy]-N-ethylcarbamate

tert-butyl N-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-7-yl]oxy]-N-ethylcarbamate (PubChem CID 175372454) has the molecular formula C24H24F2N4O4S and a molecular weight of 502.54 g/mol. Its IUPAC name is tert-butyl N-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-7-yl]oxy]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-7-yl]oxy]-N-ethylcarbamate
PubChem CID175372454
Molecular FormulaC24H24F2N4O4S
Molecular Weight502.54 g/mol
Exact Mass502.15
IUPAC Nametert-butyl N-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-7-yl]oxy]-N-ethylcarbamate
SMILESCCN(Oc1cccc2nc(-c3cc(C)cc4nc(OC(F)F)cnc34)sc12)C(=O)OC(C)(C)C
InChIInChI=1S/C24H24F2N4O4S/c1-6-30(23(31)33-24(3,4)5)34-17-9-7-8-15-20(17)35-21(29-15)14-10-13(2)11-16-19(14)27-12-18(28-16)32-22(25)26/h7-12,22H,6H2,1-5H3
InChIKeyJYYXRGUTFKJOMD-UHFFFAOYSA-N
XLogP6.37
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-7-yl]oxy]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-7-yl]oxy]-N-ethylcarbamate (CID 175372454) is tert-butyl N-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-7-yl]oxy]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-7-yl]oxy]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-7-yl]oxy]-N-ethylcarbamate is CCN(Oc1cccc2nc(-c3cc(C)cc4nc(OC(F)F)cnc34)sc12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-7-yl]oxy]-N-ethylcarbamate?
The InChIKey is JYYXRGUTFKJOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O4S/c1-6-30(23(31)33-24(3,4)5)34-17-9-7-8-15-20(17)35-21(29-15)14-10-13(2)11-16-19(14)27-12-18(28-16)32-22(25)26/h7-12,22H,6H2,1-5H3.
What are the key properties of tert-butyl N-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-7-yl]oxy]-N-ethylcarbamate?
tert-butyl N-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-7-yl]oxy]-N-ethylcarbamate has a molecular weight of 502.54 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-7-yl]oxy]-N-ethylcarbamate is sourced from PubChem (CID 175372454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).