5-[(4-benzylpiperidin-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C21H22N4O2S — CID 5060477

IUPAC5-[(4-benzylpiperidin-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESOc1c(C(c2ccco2)N2CCC(Cc3ccccc3)CC2)sc2ncnn12
InChIInChI=1S/C21H22N4O2S/c26-20-19(28-21-22-14-23-25(20)21)18(17-7-4-12-27-17)24-10-8-16(9-11-24)13-15-5-2-1-3-6-15/h1-7,12,14,16,18,26H,8-11,13H2
InChIKeyYMELEISHTHTXSF-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.13
Rot. Bonds5

About 5-[(4-benzylpiperidin-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(4-benzylpiperidin-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 5060477) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 5-[(4-benzylpiperidin-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(4-benzylpiperidin-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID5060477
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name5-[(4-benzylpiperidin-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESOc1c(C(c2ccco2)N2CCC(Cc3ccccc3)CC2)sc2ncnn12
InChIInChI=1S/C21H22N4O2S/c26-20-19(28-21-22-14-23-25(20)21)18(17-7-4-12-27-17)24-10-8-16(9-11-24)13-15-5-2-1-3-6-15/h1-7,12,14,16,18,26H,8-11,13H2
InChIKeyYMELEISHTHTXSF-UHFFFAOYSA-N
XLogP4.13
TPSA66.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzylpiperidin-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(4-benzylpiperidin-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 5060477) is 5-[(4-benzylpiperidin-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(4-benzylpiperidin-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(4-benzylpiperidin-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Oc1c(C(c2ccco2)N2CCC(Cc3ccccc3)CC2)sc2ncnn12.
What is the InChIKey of 5-[(4-benzylpiperidin-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is YMELEISHTHTXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c26-20-19(28-21-22-14-23-25(20)21)18(17-7-4-12-27-17)24-10-8-16(9-11-24)13-15-5-2-1-3-6-15/h1-7,12,14,16,18,26H,8-11,13H2.
What are the key properties of 5-[(4-benzylpiperidin-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(4-benzylpiperidin-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 394.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzylpiperidin-1-yl)-(furan-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 5060477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).