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

C17H20N4O3S2 — CID 7067652

IUPAC5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiophen-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc([C@H](c3cccs3)N3CCC4(CC3)OCCO4)c(O)n2n1
InChIInChI=1S/C17H20N4O3S2/c1-11-18-16-21(19-11)15(22)14(26-16)13(12-3-2-10-25-12)20-6-4-17(5-7-20)23-8-9-24-17/h2-3,10,13,22H,4-9H2,1H3/t13-/m0/s1
InChIKeyMGZNCTZJEFHRHS-ZDUSSCGKSA-N
MW392.51 g/mol
LogP2.79
Rot. Bonds3

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

5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiophen-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7067652) has the molecular formula C17H20N4O3S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiophen-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiophen-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID7067652
Molecular FormulaC17H20N4O3S2
Molecular Weight392.51 g/mol
Exact Mass392.10
IUPAC Name5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiophen-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc([C@H](c3cccs3)N3CCC4(CC3)OCCO4)c(O)n2n1
InChIInChI=1S/C17H20N4O3S2/c1-11-18-16-21(19-11)15(22)14(26-16)13(12-3-2-10-25-12)20-6-4-17(5-7-20)23-8-9-24-17/h2-3,10,13,22H,4-9H2,1H3/t13-/m0/s1
InChIKeyMGZNCTZJEFHRHS-ZDUSSCGKSA-N
XLogP2.79
TPSA72.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiophen-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiophen-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7067652) is 5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiophen-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiophen-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiophen-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc([C@H](c3cccs3)N3CCC4(CC3)OCCO4)c(O)n2n1.
What is the InChIKey of 5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiophen-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is MGZNCTZJEFHRHS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N4O3S2/c1-11-18-16-21(19-11)15(22)14(26-16)13(12-3-2-10-25-12)20-6-4-17(5-7-20)23-8-9-24-17/h2-3,10,13,22H,4-9H2,1H3/t13-/m0/s1.
What are the key properties of 5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiophen-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiophen-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 392.51 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiophen-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7067652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).