3,4,5-triethoxy-N-[2-[2-(3-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide

C25H27FN4O4S — CID 44976750

IUPAC3,4,5-triethoxy-N-[2-[2-(3-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide
SMILESCCOc1cc(C(=O)NCCc2csc3nc(-c4cccc(F)c4)nn23)cc(OCC)c1OCC
InChIInChI=1S/C25H27FN4O4S/c1-4-32-20-13-17(14-21(33-5-2)22(20)34-6-3)24(31)27-11-10-19-15-35-25-28-23(29-30(19)25)16-8-7-9-18(26)12-16/h7-9,12-15H,4-6,10-11H2,1-3H3,(H,27,31)
InChIKeyQZLYMDVBHBBVNG-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.77
Rot. Bonds11

About 3,4,5-triethoxy-N-[2-[2-(3-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide

3,4,5-triethoxy-N-[2-[2-(3-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide (PubChem CID 44976750) has the molecular formula C25H27FN4O4S and a molecular weight of 498.58 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[2-[2-(3-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[2-[2-(3-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide
PubChem CID44976750
Molecular FormulaC25H27FN4O4S
Molecular Weight498.58 g/mol
Exact Mass498.17
IUPAC Name3,4,5-triethoxy-N-[2-[2-(3-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide
SMILESCCOc1cc(C(=O)NCCc2csc3nc(-c4cccc(F)c4)nn23)cc(OCC)c1OCC
InChIInChI=1S/C25H27FN4O4S/c1-4-32-20-13-17(14-21(33-5-2)22(20)34-6-3)24(31)27-11-10-19-15-35-25-28-23(29-30(19)25)16-8-7-9-18(26)12-16/h7-9,12-15H,4-6,10-11H2,1-3H3,(H,27,31)
InChIKeyQZLYMDVBHBBVNG-UHFFFAOYSA-N
XLogP4.77
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[2-[2-(3-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[2-[2-(3-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide (CID 44976750) is 3,4,5-triethoxy-N-[2-[2-(3-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[2-[2-(3-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[2-[2-(3-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide is CCOc1cc(C(=O)NCCc2csc3nc(-c4cccc(F)c4)nn23)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[2-[2-(3-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide?
The InChIKey is QZLYMDVBHBBVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4S/c1-4-32-20-13-17(14-21(33-5-2)22(20)34-6-3)24(31)27-11-10-19-15-35-25-28-23(29-30(19)25)16-8-7-9-18(26)12-16/h7-9,12-15H,4-6,10-11H2,1-3H3,(H,27,31).
What are the key properties of 3,4,5-triethoxy-N-[2-[2-(3-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide?
3,4,5-triethoxy-N-[2-[2-(3-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide has a molecular weight of 498.58 g/mol, XLogP of 4.77, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[2-[2-(3-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide is sourced from PubChem (CID 44976750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).