2,6-bis[4-(2-piperidin-1-ylethoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazole

C30H37N5O2S — CID 44583618

IUPAC2,6-bis[4-(2-piperidin-1-ylethoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazole
SMILESc1cc(-c2nc3scc(-c4ccc(OCCN5CCCCC5)cc4)n3n2)ccc1OCCN1CCCCC1
InChIInChI=1S/C30H37N5O2S/c1-3-15-33(16-4-1)19-21-36-26-11-7-24(8-12-26)28-23-38-30-31-29(32-35(28)30)25-9-13-27(14-10-25)37-22-20-34-17-5-2-6-18-34/h7-14,23H,1-6,15-22H2
InChIKeyCODJGAWSUHGGNS-UHFFFAOYSA-N
MW531.73 g/mol
LogP5.85
Rot. Bonds10

About 2,6-bis[4-(2-piperidin-1-ylethoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazole

2,6-bis[4-(2-piperidin-1-ylethoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazole (PubChem CID 44583618) has the molecular formula C30H37N5O2S and a molecular weight of 531.73 g/mol. Its IUPAC name is 2,6-bis[4-(2-piperidin-1-ylethoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2,6-bis[4-(2-piperidin-1-ylethoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazole
PubChem CID44583618
Molecular FormulaC30H37N5O2S
Molecular Weight531.73 g/mol
Exact Mass531.27
IUPAC Name2,6-bis[4-(2-piperidin-1-ylethoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazole
SMILESc1cc(-c2nc3scc(-c4ccc(OCCN5CCCCC5)cc4)n3n2)ccc1OCCN1CCCCC1
InChIInChI=1S/C30H37N5O2S/c1-3-15-33(16-4-1)19-21-36-26-11-7-24(8-12-26)28-23-38-30-31-29(32-35(28)30)25-9-13-27(14-10-25)37-22-20-34-17-5-2-6-18-34/h7-14,23H,1-6,15-22H2
InChIKeyCODJGAWSUHGGNS-UHFFFAOYSA-N
XLogP5.85
TPSA55.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.73
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-(2-piperidin-1-ylethoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazole?
The IUPAC name of 2,6-bis[4-(2-piperidin-1-ylethoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazole (CID 44583618) is 2,6-bis[4-(2-piperidin-1-ylethoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazole.
What is the SMILES notation for 2,6-bis[4-(2-piperidin-1-ylethoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazole?
The canonical SMILES for 2,6-bis[4-(2-piperidin-1-ylethoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazole is c1cc(-c2nc3scc(-c4ccc(OCCN5CCCCC5)cc4)n3n2)ccc1OCCN1CCCCC1.
What is the InChIKey of 2,6-bis[4-(2-piperidin-1-ylethoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazole?
The InChIKey is CODJGAWSUHGGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2S/c1-3-15-33(16-4-1)19-21-36-26-11-7-24(8-12-26)28-23-38-30-31-29(32-35(28)30)25-9-13-27(14-10-25)37-22-20-34-17-5-2-6-18-34/h7-14,23H,1-6,15-22H2.
What are the key properties of 2,6-bis[4-(2-piperidin-1-ylethoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazole?
2,6-bis[4-(2-piperidin-1-ylethoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazole has a molecular weight of 531.73 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-(2-piperidin-1-ylethoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazole is sourced from PubChem (CID 44583618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).