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

C17H20N4OS — CID 98369897

IUPAC5-[(R)-[(3S)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESC[C@H]1CCCN([C@H](c2ccccc2)c2sc3ncnn3c2O)C1
InChIInChI=1S/C17H20N4OS/c1-12-6-5-9-20(10-12)14(13-7-3-2-4-8-13)15-16(22)21-17(23-15)18-11-19-21/h2-4,7-8,11-12,14,22H,5-6,9-10H2,1H3/t12-,14+/m0/s1
InChIKeyKSRVQEAXGRXECY-GXTWGEPZSA-N
MW328.44 g/mol
LogP3.32
Rot. Bonds3

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

5-[(R)-[(3S)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 98369897) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 5-[(R)-[(3S)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(R)-[(3S)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID98369897
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name5-[(R)-[(3S)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESC[C@H]1CCCN([C@H](c2ccccc2)c2sc3ncnn3c2O)C1
InChIInChI=1S/C17H20N4OS/c1-12-6-5-9-20(10-12)14(13-7-3-2-4-8-13)15-16(22)21-17(23-15)18-11-19-21/h2-4,7-8,11-12,14,22H,5-6,9-10H2,1H3/t12-,14+/m0/s1
InChIKeyKSRVQEAXGRXECY-GXTWGEPZSA-N
XLogP3.32
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(S)-(3-fluorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7172862
5-[phenyl(piperidin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 3543391
5-[(3-methylpiperidin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110381811
5-[(3-methylpiperidin-1-yl)-(3-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110381821
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-[(R)-(3,4-dimethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 98369900
5-[(R)-(4-hydroxypiperidin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2148864
5-[(4-benzhydrylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4092559
2-methyl-5-[(R)-[(3R)-3-methylpiperidin-1-yl]-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 98373095
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-fluorophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105098
5-[(R)-(4-benzylpiperazin-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2148912

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-[(3S)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(R)-[(3S)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 98369897) is 5-[(R)-[(3S)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(R)-[(3S)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(R)-[(3S)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is C[C@H]1CCCN([C@H](c2ccccc2)c2sc3ncnn3c2O)C1.
What is the InChIKey of 5-[(R)-[(3S)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is KSRVQEAXGRXECY-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-12-6-5-9-20(10-12)14(13-7-3-2-4-8-13)15-16(22)21-17(23-15)18-11-19-21/h2-4,7-8,11-12,14,22H,5-6,9-10H2,1H3/t12-,14+/m0/s1.
What are the key properties of 5-[(R)-[(3S)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(R)-[(3S)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 328.44 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-[(3S)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 98369897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).