[1-[(2R,4R,5R)-5-hydroxy-2-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate

C26H24N4O4S — CID 46903045

IUPAC[1-[(2R,4R,5R)-5-hydroxy-2-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
SMILESO=C(OCc1cn([C@@H]2C[C@H](c3ccccc3)N(C(=O)c3cccs3)C[C@H]2O)nn1)c1ccccc1
InChIInChI=1S/C26H24N4O4S/c31-23-16-29(25(32)24-12-7-13-35-24)21(18-8-3-1-4-9-18)14-22(23)30-15-20(27-28-30)17-34-26(33)19-10-5-2-6-11-19/h1-13,15,21-23,31H,14,16-17H2/t21-,22-,23-/m1/s1
InChIKeyPADNEXXLSVUCRL-DNVJHFABSA-N
MW488.57 g/mol
LogP3.89
Rot. Bonds6

About [1-[(2R,4R,5R)-5-hydroxy-2-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate

[1-[(2R,4R,5R)-5-hydroxy-2-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate (PubChem CID 46903045) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is [1-[(2R,4R,5R)-5-hydroxy-2-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[(2R,4R,5R)-5-hydroxy-2-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
PubChem CID46903045
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC Name[1-[(2R,4R,5R)-5-hydroxy-2-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
SMILESO=C(OCc1cn([C@@H]2C[C@H](c3ccccc3)N(C(=O)c3cccs3)C[C@H]2O)nn1)c1ccccc1
InChIInChI=1S/C26H24N4O4S/c31-23-16-29(25(32)24-12-7-13-35-24)21(18-8-3-1-4-9-18)14-22(23)30-15-20(27-28-30)17-34-26(33)19-10-5-2-6-11-19/h1-13,15,21-23,31H,14,16-17H2/t21-,22-,23-/m1/s1
InChIKeyPADNEXXLSVUCRL-DNVJHFABSA-N
XLogP3.89
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[(3S,4S,6R)-4-hydroxy-6-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902541
[1-[(3R,4R,6R)-4-hydroxy-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902620
[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 46903156
[1-[(2R,4S,5S)-1-hexanoyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46903158
[1-[(3R,4R,6R)-4-hydroxy-6-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46903202
[1-[(2R,4R,5R)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46902517
[1-[(3R,4R,6R)-4-hydroxy-6-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902605
[1-[(2R,4R,5R)-5-hydroxy-2-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46903054
[(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 46903056
[1-[(2R,4R,5R)-2-(4-chlorophenyl)-5-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46903063
[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-phenylpiperidin-1-yl]-thiophen-2-ylmethanone
CID 46903149
[1-[(2R,4S,5S)-5-hydroxy-2-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46903155

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,4R,5R)-5-hydroxy-2-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The IUPAC name of [1-[(2R,4R,5R)-5-hydroxy-2-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate (CID 46903045) is [1-[(2R,4R,5R)-5-hydroxy-2-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-[(2R,4R,5R)-5-hydroxy-2-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[(2R,4R,5R)-5-hydroxy-2-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate is O=C(OCc1cn([C@@H]2C[C@H](c3ccccc3)N(C(=O)c3cccs3)C[C@H]2O)nn1)c1ccccc1.
What is the InChIKey of [1-[(2R,4R,5R)-5-hydroxy-2-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The InChIKey is PADNEXXLSVUCRL-DNVJHFABSA-N. The full InChI is InChI=1S/C26H24N4O4S/c31-23-16-29(25(32)24-12-7-13-35-24)21(18-8-3-1-4-9-18)14-22(23)30-15-20(27-28-30)17-34-26(33)19-10-5-2-6-11-19/h1-13,15,21-23,31H,14,16-17H2/t21-,22-,23-/m1/s1.
What are the key properties of [1-[(2R,4R,5R)-5-hydroxy-2-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
[1-[(2R,4R,5R)-5-hydroxy-2-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate has a molecular weight of 488.57 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,4R,5R)-5-hydroxy-2-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 46903045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).