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

C27H26N4O5S — CID 46903169

IUPAC[1-[(2R,4S,5S)-5-hydroxy-2-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
SMILESCOc1ccc([C@H]2C[C@H](n3cc(COC(=O)c4ccccc4)nn3)[C@@H](O)CN2C(=O)c2cccs2)cc1
InChIInChI=1S/C27H26N4O5S/c1-35-21-11-9-18(10-12-21)22-14-23(24(32)16-30(22)26(33)25-8-5-13-37-25)31-15-20(28-29-31)17-36-27(34)19-6-3-2-4-7-19/h2-13,15,22-24,32H,14,16-17H2,1H3/t22-,23+,24+/m1/s1
InChIKeyAAEGREXQRKRIEY-SGNDLWITSA-N
MW518.60 g/mol
LogP3.89
Rot. Bonds7

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

[1-[(2R,4S,5S)-5-hydroxy-2-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate (PubChem CID 46903169) has the molecular formula C27H26N4O5S and a molecular weight of 518.60 g/mol. Its IUPAC name is [1-[(2R,4S,5S)-5-hydroxy-2-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[(2R,4S,5S)-5-hydroxy-2-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
PubChem CID46903169
Molecular FormulaC27H26N4O5S
Molecular Weight518.60 g/mol
Exact Mass518.16
IUPAC Name[1-[(2R,4S,5S)-5-hydroxy-2-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
SMILESCOc1ccc([C@H]2C[C@H](n3cc(COC(=O)c4ccccc4)nn3)[C@@H](O)CN2C(=O)c2cccs2)cc1
InChIInChI=1S/C27H26N4O5S/c1-35-21-11-9-18(10-12-21)22-14-23(24(32)16-30(22)26(33)25-8-5-13-37-25)31-15-20(28-29-31)17-36-27(34)19-6-3-2-4-7-19/h2-13,15,22-24,32H,14,16-17H2,1H3/t22-,23+,24+/m1/s1
InChIKeyAAEGREXQRKRIEY-SGNDLWITSA-N
XLogP3.89
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,4S,5S)-5-hydroxy-2-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The IUPAC name of [1-[(2R,4S,5S)-5-hydroxy-2-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate (CID 46903169) is [1-[(2R,4S,5S)-5-hydroxy-2-(4-methoxyphenyl)-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-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[(2R,4S,5S)-5-hydroxy-2-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate is COc1ccc([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-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
The InChIKey is AAEGREXQRKRIEY-SGNDLWITSA-N. The full InChI is InChI=1S/C27H26N4O5S/c1-35-21-11-9-18(10-12-21)22-14-23(24(32)16-30(22)26(33)25-8-5-13-37-25)31-15-20(28-29-31)17-36-27(34)19-6-3-2-4-7-19/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-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate?
[1-[(2R,4S,5S)-5-hydroxy-2-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate has a molecular weight of 518.60 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,4S,5S)-5-hydroxy-2-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 46903169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).