5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C22H28N4O4S — CID 18576125

IUPAC5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCOc1ccc(C(c2sc3nc(CC)nn3c2O)N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C22H28N4O4S/c1-3-17-23-21-26(24-17)20(27)19(31-21)18(15-5-7-16(8-6-15)28-4-2)25-11-9-22(10-12-25)29-13-14-30-22/h5-8,18,27H,3-4,9-14H2,1-2H3
InChIKeyWPJCWESUEOISQS-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.39
Rot. Bonds6

About 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 18576125) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID18576125
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCOc1ccc(C(c2sc3nc(CC)nn3c2O)N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C22H28N4O4S/c1-3-17-23-21-26(24-17)20(27)19(31-21)18(15-5-7-16(8-6-15)28-4-2)25-11-9-22(10-12-25)29-13-14-30-22/h5-8,18,27H,3-4,9-14H2,1-2H3
InChIKeyWPJCWESUEOISQS-UHFFFAOYSA-N
XLogP3.39
TPSA81.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 18576125) is 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCOc1ccc(C(c2sc3nc(CC)nn3c2O)N2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is WPJCWESUEOISQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-3-17-23-21-26(24-17)20(27)19(31-21)18(15-5-7-16(8-6-15)28-4-2)25-11-9-22(10-12-25)29-13-14-30-22/h5-8,18,27H,3-4,9-14H2,1-2H3.
What are the key properties of 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 444.56 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 18576125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).