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

C21H26N4O4S — CID 30483161

IUPAC5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C21H26N4O4S/c1-3-27-16-6-4-15(5-7-16)17(18-19(26)25-20(30-18)22-14(2)23-25)24-10-8-21(9-11-24)28-12-13-29-21/h4-7,17,26H,3,8-13H2,1-2H3/t17-/m1/s1
InChIKeyAXCRQNBLAKOPNQ-QGZVFWFLSA-N
MW430.53 g/mol
LogP3.13
Rot. Bonds5

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

5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30483161) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID30483161
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C21H26N4O4S/c1-3-27-16-6-4-15(5-7-16)17(18-19(26)25-20(30-18)22-14(2)23-25)24-10-8-21(9-11-24)28-12-13-29-21/h4-7,17,26H,3,8-13H2,1-2H3/t17-/m1/s1
InChIKeyAXCRQNBLAKOPNQ-QGZVFWFLSA-N
XLogP3.13
TPSA81.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 3238174
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
5-[(R)-(4-ethoxyphenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199382
5-[(4-ethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807745
5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294034
5-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30482981
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
5-[(R)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199109
5-[(R)-(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199000
1-[(3-ethoxyphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-4-one
CID 110381717
5-[(4-ethoxy-3-methoxyphenyl)-morpholin-4-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807717
5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 5074198

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30483161) is 5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is AXCRQNBLAKOPNQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-3-27-16-6-4-15(5-7-16)17(18-19(26)25-20(30-18)22-14(2)23-25)24-10-8-21(9-11-24)28-12-13-29-21/h4-7,17,26H,3,8-13H2,1-2H3/t17-/m1/s1.
What are the key properties of 5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 430.53 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30483161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).