5-[(R)-(4-benzylpiperazin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C22H23N5OS — CID 2148912

IUPAC5-[(R)-(4-benzylpiperazin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESOc1c([C@@H](c2ccccc2)N2CCN(Cc3ccccc3)CC2)sc2ncnn12
InChIInChI=1S/C22H23N5OS/c28-21-20(29-22-23-16-24-27(21)22)19(18-9-5-2-6-10-18)26-13-11-25(12-14-26)15-17-7-3-1-4-8-17/h1-10,16,19,28H,11-15H2/t19-/m1/s1
InChIKeyRUNWZNOXGDDOKZ-LJQANCHMSA-N
MW405.53 g/mol
LogP3.40
Rot. Bonds5

About 5-[(R)-(4-benzylpiperazin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(R)-(4-benzylpiperazin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 2148912) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 5-[(R)-(4-benzylpiperazin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(R)-(4-benzylpiperazin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID2148912
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name5-[(R)-(4-benzylpiperazin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESOc1c([C@@H](c2ccccc2)N2CCN(Cc3ccccc3)CC2)sc2ncnn12
InChIInChI=1S/C22H23N5OS/c28-21-20(29-22-23-16-24-27(21)22)19(18-9-5-2-6-10-18)26-13-11-25(12-14-26)15-17-7-3-1-4-8-17/h1-10,16,19,28H,11-15H2/t19-/m1/s1
InChIKeyRUNWZNOXGDDOKZ-LJQANCHMSA-N
XLogP3.40
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(R)-(4-benzylpiperazin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol with MolForge

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Related Compounds

5-[phenyl(piperidin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 3543391
5-[(4-benzhydrylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4092559
5-[(R)-(4-hydroxypiperidin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2148864
5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4620190
5-[(4-ethylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4280249
5-[(4-ethylpiperazin-1-yl)-(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 6359573
5-[(S)-(4-benzylpiperazin-1-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675299
5-[3,4-dihydro-1H-isoquinolin-2-yl(phenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 3438022
5-[(R)-(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2049644
5-[(4-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807470
5-[(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4618244
tert-butyl 4-[(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]piperazine-1-carboxylate
CID 91823106

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-(4-benzylpiperazin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(R)-(4-benzylpiperazin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 2148912) is 5-[(R)-(4-benzylpiperazin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(R)-(4-benzylpiperazin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(R)-(4-benzylpiperazin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Oc1c([C@@H](c2ccccc2)N2CCN(Cc3ccccc3)CC2)sc2ncnn12.
What is the InChIKey of 5-[(R)-(4-benzylpiperazin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is RUNWZNOXGDDOKZ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23N5OS/c28-21-20(29-22-23-16-24-27(21)22)19(18-9-5-2-6-10-18)26-13-11-25(12-14-26)15-17-7-3-1-4-8-17/h1-10,16,19,28H,11-15H2/t19-/m1/s1.
What are the key properties of 5-[(R)-(4-benzylpiperazin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(R)-(4-benzylpiperazin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 405.53 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-(4-benzylpiperazin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 2148912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).