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

C22H28N4O6S — CID 3241803

IUPAC5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCOc1cc(C(c2sc3nc(C)nn3c2O)N2CCC3(CC2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C22H28N4O6S/c1-13-23-21-26(24-13)20(27)19(33-21)17(25-7-5-22(6-8-25)31-9-10-32-22)14-11-15(28-2)18(30-4)16(12-14)29-3/h11-12,17,27H,5-10H2,1-4H3
InChIKeyMIEVBZOYXJADIM-UHFFFAOYSA-N
MW476.56 g/mol
LogP2.76
Rot. Bonds6

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

5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 3241803) has the molecular formula C22H28N4O6S and a molecular weight of 476.56 g/mol. Its IUPAC name is 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[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-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID3241803
Molecular FormulaC22H28N4O6S
Molecular Weight476.56 g/mol
Exact Mass476.17
IUPAC Name5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCOc1cc(C(c2sc3nc(C)nn3c2O)N2CCC3(CC2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C22H28N4O6S/c1-13-23-21-26(24-13)20(27)19(33-21)17(25-7-5-22(6-8-25)31-9-10-32-22)14-11-15(28-2)18(30-4)16(12-14)29-3/h11-12,17,27H,5-10H2,1-4H3
InChIKeyMIEVBZOYXJADIM-UHFFFAOYSA-N
XLogP2.76
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[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-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[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-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 3241803) is 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[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-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[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-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is COc1cc(C(c2sc3nc(C)nn3c2O)N2CCC3(CC2)OCCO3)cc(OC)c1OC.
What is the InChIKey of 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is MIEVBZOYXJADIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6S/c1-13-23-21-26(24-13)20(27)19(33-21)17(25-7-5-22(6-8-25)31-9-10-32-22)14-11-15(28-2)18(30-4)16(12-14)29-3/h11-12,17,27H,5-10H2,1-4H3.
What are the key properties of 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 476.56 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 3241803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).