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

C22H24N4O2S — CID 5062705

IUPAC5-[(4-benzylpiperidin-1-yl)-(furan-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3ccco3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1
InChIInChI=1S/C22H24N4O2S/c1-15-23-22-26(24-15)21(27)20(29-22)19(18-8-5-13-28-18)25-11-9-17(10-12-25)14-16-6-3-2-4-7-16/h2-8,13,17,19,27H,9-12,14H2,1H3
InChIKeyLVIBLPBSOHGPIX-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.44
Rot. Bonds5

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

5-[(4-benzylpiperidin-1-yl)-(furan-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 5062705) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 5-[(4-benzylpiperidin-1-yl)-(furan-2-yl)methyl]-2-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]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID5062705
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name5-[(4-benzylpiperidin-1-yl)-(furan-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3ccco3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1
InChIInChI=1S/C22H24N4O2S/c1-15-23-22-26(24-15)21(27)20(29-22)19(18-8-5-13-28-18)25-11-9-17(10-12-25)14-16-6-3-2-4-7-16/h2-8,13,17,19,27H,9-12,14H2,1H3
InChIKeyLVIBLPBSOHGPIX-UHFFFAOYSA-N
XLogP4.44
TPSA66.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.44
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]-2-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]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 5062705) is 5-[(4-benzylpiperidin-1-yl)-(furan-2-yl)methyl]-2-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]-2-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]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc(C(c3ccco3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1.
What is the InChIKey of 5-[(4-benzylpiperidin-1-yl)-(furan-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is LVIBLPBSOHGPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-15-23-22-26(24-15)21(27)20(29-22)19(18-8-5-13-28-18)25-11-9-17(10-12-25)14-16-6-3-2-4-7-16/h2-8,13,17,19,27H,9-12,14H2,1H3.
What are the key properties of 5-[(4-benzylpiperidin-1-yl)-(furan-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(4-benzylpiperidin-1-yl)-(furan-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 408.53 g/mol, XLogP of 4.44, 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]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 5062705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).