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

C27H26N4O4S — CID 46903155

IUPAC[1-[(2R,4S,5S)-5-hydroxy-2-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
SMILESCc1ccc([C@H]2C[C@H](n3cc(COC(=O)c4ccccc4)nn3)[C@@H](O)CN2C(=O)c2cccs2)cc1
InChIInChI=1S/C27H26N4O4S/c1-18-9-11-19(12-10-18)22-14-23(24(32)16-30(22)26(33)25-8-5-13-36-25)31-15-21(28-29-31)17-35-27(34)20-6-3-2-4-7-20/h2-13,15,22-24,32H,14,16-17H2,1H3/t22-,23+,24+/m1/s1
InChIKeyDHZKNGLKIZDQPE-SGNDLWITSA-N
MW502.60 g/mol
LogP4.19
Rot. Bonds6

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

[1-[(2R,4S,5S)-5-hydroxy-2-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate (PubChem CID 46903155) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is [1-[(2R,4S,5S)-5-hydroxy-2-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[(2R,4S,5S)-5-hydroxy-2-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
PubChem CID46903155
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC Name[1-[(2R,4S,5S)-5-hydroxy-2-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
SMILESCc1ccc([C@H]2C[C@H](n3cc(COC(=O)c4ccccc4)nn3)[C@@H](O)CN2C(=O)c2cccs2)cc1
InChIInChI=1S/C27H26N4O4S/c1-18-9-11-19(12-10-18)22-14-23(24(32)16-30(22)26(33)25-8-5-13-36-25)31-15-21(28-29-31)17-35-27(34)20-6-3-2-4-7-20/h2-13,15,22-24,32H,14,16-17H2,1H3/t22-,23+,24+/m1/s1
InChIKeyDHZKNGLKIZDQPE-SGNDLWITSA-N
XLogP4.19
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.19
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
[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 46902542
[1-[(3R,4R,6R)-4-hydroxy-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902620
[1-[(3S,4S,6R)-1-hexyl-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902710
[(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
[(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 46903185
[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-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46903045
[1-[(2R,4R,5R)-5-hydroxy-2-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46903054

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,4S,5S)-5-hydroxy-2-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The IUPAC name of [1-[(2R,4S,5S)-5-hydroxy-2-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate (CID 46903155) is [1-[(2R,4S,5S)-5-hydroxy-2-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-[(2R,4S,5S)-5-hydroxy-2-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[(2R,4S,5S)-5-hydroxy-2-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate is Cc1ccc([C@H]2C[C@H](n3cc(COC(=O)c4ccccc4)nn3)[C@@H](O)CN2C(=O)c2cccs2)cc1.
What is the InChIKey of [1-[(2R,4S,5S)-5-hydroxy-2-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The InChIKey is DHZKNGLKIZDQPE-SGNDLWITSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-18-9-11-19(12-10-18)22-14-23(24(32)16-30(22)26(33)25-8-5-13-36-25)31-15-21(28-29-31)17-35-27(34)20-6-3-2-4-7-20/h2-13,15,22-24,32H,14,16-17H2,1H3/t22-,23+,24+/m1/s1.
What are the key properties of [1-[(2R,4S,5S)-5-hydroxy-2-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
[1-[(2R,4S,5S)-5-hydroxy-2-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate has a molecular weight of 502.60 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,4S,5S)-5-hydroxy-2-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 46903155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).