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

C17H19FN4OS — CID 7172862

IUPAC5-[(S)-(3-fluorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESC[C@@H]1CCCN([C@@H](c2cccc(F)c2)c2sc3ncnn3c2O)C1
InChIInChI=1S/C17H19FN4OS/c1-11-4-3-7-21(9-11)14(12-5-2-6-13(18)8-12)15-16(23)22-17(24-15)19-10-20-22/h2,5-6,8,10-11,14,23H,3-4,7,9H2,1H3/t11-,14+/m1/s1
InChIKeyPSWAZXOBBHZTLP-RISCZKNCSA-N
MW346.43 g/mol
LogP3.46
Rot. Bonds3

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

5-[(S)-(3-fluorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7172862) has the molecular formula C17H19FN4OS and a molecular weight of 346.43 g/mol. Its IUPAC name is 5-[(S)-(3-fluorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(S)-(3-fluorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID7172862
Molecular FormulaC17H19FN4OS
Molecular Weight346.43 g/mol
Exact Mass346.13
IUPAC Name5-[(S)-(3-fluorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESC[C@@H]1CCCN([C@@H](c2cccc(F)c2)c2sc3ncnn3c2O)C1
InChIInChI=1S/C17H19FN4OS/c1-11-4-3-7-21(9-11)14(12-5-2-6-13(18)8-12)15-16(23)22-17(24-15)19-10-20-22/h2,5-6,8,10-11,14,23H,3-4,7,9H2,1H3/t11-,14+/m1/s1
InChIKeyPSWAZXOBBHZTLP-RISCZKNCSA-N
XLogP3.46
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(R)-[(3S)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 98369897
5-[(S)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-(3-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7172866
5-[(3-methylpiperidin-1-yl)-(3-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110381821
5-[(R)-(3,4-dimethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 98369900
methyl 1-[(R)-(3-fluorophenyl)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxylate
CID 2149132
5-[(3-methylpiperidin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110381811
5-[(R)-(4-fluorophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105098
5-[(S)-(3-bromophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30482651
5-[(S)-(3-chlorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880889
5-[phenyl(piperidin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 3543391
2-methyl-5-[(R)-[(3R)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 98373051
5-[(S)-(3-bromophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 51722718

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-(3-fluorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(S)-(3-fluorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7172862) is 5-[(S)-(3-fluorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(S)-(3-fluorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(S)-(3-fluorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is C[C@@H]1CCCN([C@@H](c2cccc(F)c2)c2sc3ncnn3c2O)C1.
What is the InChIKey of 5-[(S)-(3-fluorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is PSWAZXOBBHZTLP-RISCZKNCSA-N. The full InChI is InChI=1S/C17H19FN4OS/c1-11-4-3-7-21(9-11)14(12-5-2-6-13(18)8-12)15-16(23)22-17(24-15)19-10-20-22/h2,5-6,8,10-11,14,23H,3-4,7,9H2,1H3/t11-,14+/m1/s1.
What are the key properties of 5-[(S)-(3-fluorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(S)-(3-fluorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 346.43 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-(3-fluorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7172862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).