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

C23H23FN4OS — CID 2049644

IUPAC5-[(R)-(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESOc1c([C@@H](c2ccc(F)cc2)N2CCC(Cc3ccccc3)CC2)sc2ncnn12
InChIInChI=1S/C23H23FN4OS/c24-19-8-6-18(7-9-19)20(21-22(29)28-23(30-21)25-15-26-28)27-12-10-17(11-13-27)14-16-4-2-1-3-5-16/h1-9,15,17,20,29H,10-14H2/t20-/m1/s1
InChIKeyVAFGVFGKEJIDLM-HXUWFJFHSA-N
MW422.53 g/mol
LogP4.68
Rot. Bonds5

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

5-[(R)-(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 2049644) has the molecular formula C23H23FN4OS and a molecular weight of 422.53 g/mol. Its IUPAC name is 5-[(R)-(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(R)-(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID2049644
Molecular FormulaC23H23FN4OS
Molecular Weight422.53 g/mol
Exact Mass422.16
IUPAC Name5-[(R)-(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESOc1c([C@@H](c2ccc(F)cc2)N2CCC(Cc3ccccc3)CC2)sc2ncnn12
InChIInChI=1S/C23H23FN4OS/c24-19-8-6-18(7-9-19)20(21-22(29)28-23(30-21)25-15-26-28)27-12-10-17(11-13-27)14-16-4-2-1-3-5-16/h1-9,15,17,20,29H,10-14H2/t20-/m1/s1
InChIKeyVAFGVFGKEJIDLM-HXUWFJFHSA-N
XLogP4.68
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(S)-(4-fluorophenyl)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide
CID 2149226
5-[(R)-(4-hydroxypiperidin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2148864
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-(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-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 6359573
5-[(R)-(4-fluorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2049660
5-[(R)-(4-benzylpiperazin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2148912
5-[(R)-(4-benzylpiperidin-1-yl)-(4-bromophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880314
5-[(4-benzhydrylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4092559
5-[(S)-(4-benzylpiperidin-1-yl)-(3,4-difluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30483006
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-[(R)-[(3S)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 98369897

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(R)-(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 2049644) is 5-[(R)-(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(R)-(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(R)-(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Oc1c([C@@H](c2ccc(F)cc2)N2CCC(Cc3ccccc3)CC2)sc2ncnn12.
What is the InChIKey of 5-[(R)-(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is VAFGVFGKEJIDLM-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23FN4OS/c24-19-8-6-18(7-9-19)20(21-22(29)28-23(30-21)25-15-26-28)27-12-10-17(11-13-27)14-16-4-2-1-3-5-16/h1-9,15,17,20,29H,10-14H2/t20-/m1/s1.
What are the key properties of 5-[(R)-(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(R)-(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 422.53 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 2049644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).