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

C23H23FN4O3S — CID 18564659

IUPAC3,4-diethoxy-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide
SMILESCCOc1ccc(C(=O)NCCc2csc3nc(-c4ccc(F)cc4)nn23)cc1OCC
InChIInChI=1S/C23H23FN4O3S/c1-3-30-19-10-7-16(13-20(19)31-4-2)22(29)25-12-11-18-14-32-23-26-21(27-28(18)23)15-5-8-17(24)9-6-15/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,25,29)
InChIKeyGJPXQQYZNVEQBS-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.37
Rot. Bonds9

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

3,4-diethoxy-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide (PubChem CID 18564659) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is 3,4-diethoxy-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-diethoxy-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide
PubChem CID18564659
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC Name3,4-diethoxy-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide
SMILESCCOc1ccc(C(=O)NCCc2csc3nc(-c4ccc(F)cc4)nn23)cc1OCC
InChIInChI=1S/C23H23FN4O3S/c1-3-30-19-10-7-16(13-20(19)31-4-2)22(29)25-12-11-18-14-32-23-26-21(27-28(18)23)15-5-8-17(24)9-6-15/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,25,29)
InChIKeyGJPXQQYZNVEQBS-UHFFFAOYSA-N
XLogP4.37
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide?
The IUPAC name of 3,4-diethoxy-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide (CID 18564659) is 3,4-diethoxy-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-diethoxy-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide?
The canonical SMILES for 3,4-diethoxy-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide is CCOc1ccc(C(=O)NCCc2csc3nc(-c4ccc(F)cc4)nn23)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide?
The InChIKey is GJPXQQYZNVEQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c1-3-30-19-10-7-16(13-20(19)31-4-2)22(29)25-12-11-18-14-32-23-26-21(27-28(18)23)15-5-8-17(24)9-6-15/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,25,29).
What are the key properties of 3,4-diethoxy-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide?
3,4-diethoxy-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide has a molecular weight of 454.53 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide is sourced from PubChem (CID 18564659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).