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

C22H24N4O2S — CID 98381931

IUPAC5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-phenylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESC[C@@H]1C[C@H](C)CN([C@H](c2ccccc2)c2sc3nc(-c4ccco4)nn3c2O)C1
InChIInChI=1S/C22H24N4O2S/c1-14-11-15(2)13-25(12-14)18(16-7-4-3-5-8-16)19-21(27)26-22(29-19)23-20(24-26)17-9-6-10-28-17/h3-10,14-15,18,27H,11-13H2,1-2H3/t14-,15+,18-/m1/s1
InChIKeyUXNTVZZJUCUIIL-RVKKMQEKSA-N
MW408.53 g/mol
LogP4.82
Rot. Bonds4

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

5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-phenylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 98381931) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-phenylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-phenylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID98381931
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-phenylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESC[C@@H]1C[C@H](C)CN([C@H](c2ccccc2)c2sc3nc(-c4ccco4)nn3c2O)C1
InChIInChI=1S/C22H24N4O2S/c1-14-11-15(2)13-25(12-14)18(16-7-4-3-5-8-16)19-21(27)26-22(29-19)23-20(24-26)17-9-6-10-28-17/h3-10,14-15,18,27H,11-13H2,1-2H3/t14-,15+,18-/m1/s1
InChIKeyUXNTVZZJUCUIIL-RVKKMQEKSA-N
XLogP4.82
TPSA66.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]piperazin-1-yl]ethanone
CID 16810233
2-(furan-2-yl)-5-[(R)-(4-methylphenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7286644
furan-2-yl-[4-[(S)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]piperazin-1-yl]methanone
CID 30674230
ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]piperazine-1-carboxylate
CID 16810228
5-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30634095
5-[(R)-(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7286552
5-[(S)-(4-benzylpiperazin-1-yl)-(4-methylphenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30634170
5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104806
2-(furan-2-yl)-5-[(R)-(3-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30631490
2-(furan-2-yl)-5-[(S)-phenyl(pyrrolidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7286495
5-[(3,5-dimethylpiperidin-1-yl)-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 3629864
methyl 1-[(R)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 51640246

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-phenylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-phenylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 98381931) is 5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-phenylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-phenylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-phenylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is C[C@@H]1C[C@H](C)CN([C@H](c2ccccc2)c2sc3nc(-c4ccco4)nn3c2O)C1.
What is the InChIKey of 5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-phenylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is UXNTVZZJUCUIIL-RVKKMQEKSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-14-11-15(2)13-25(12-14)18(16-7-4-3-5-8-16)19-21(27)26-22(29-19)23-20(24-26)17-9-6-10-28-17/h3-10,14-15,18,27H,11-13H2,1-2H3/t14-,15+,18-/m1/s1.
What are the key properties of 5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-phenylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-phenylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 408.53 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-phenylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 98381931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).