[1-[(3S,4S,6R)-4-hydroxy-6-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-3-yl]triazol-4-yl]methyl benzoate

C27H26N4O4S — CID 46902541

IUPAC[1-[(3S,4S,6R)-4-hydroxy-6-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
SMILESCc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)c2cccs2)cc1
InChIInChI=1S/C27H26N4O4S/c1-18-9-11-19(12-10-18)22-14-24(32)23(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
InChIKeyVOEUNTDFWNTWAI-SGNDLWITSA-N
MW502.60 g/mol
LogP4.19
Rot. Bonds6

About [1-[(3S,4S,6R)-4-hydroxy-6-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-3-yl]triazol-4-yl]methyl benzoate

[1-[(3S,4S,6R)-4-hydroxy-6-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-3-yl]triazol-4-yl]methyl benzoate (PubChem CID 46902541) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is [1-[(3S,4S,6R)-4-hydroxy-6-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-3-yl]triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[(3S,4S,6R)-4-hydroxy-6-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
PubChem CID46902541
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC Name[1-[(3S,4S,6R)-4-hydroxy-6-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
SMILESCc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)c2cccs2)cc1
InChIInChI=1S/C27H26N4O4S/c1-18-9-11-19(12-10-18)22-14-24(32)23(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
InChIKeyVOEUNTDFWNTWAI-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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Frequently Asked Questions

What is the IUPAC name of [1-[(3S,4S,6R)-4-hydroxy-6-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-3-yl]triazol-4-yl]methyl benzoate?
The IUPAC name of [1-[(3S,4S,6R)-4-hydroxy-6-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-3-yl]triazol-4-yl]methyl benzoate (CID 46902541) is [1-[(3S,4S,6R)-4-hydroxy-6-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-3-yl]triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-[(3S,4S,6R)-4-hydroxy-6-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-3-yl]triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[(3S,4S,6R)-4-hydroxy-6-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-3-yl]triazol-4-yl]methyl benzoate is Cc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(COC(=O)c4ccccc4)nn3)CN2C(=O)c2cccs2)cc1.
What is the InChIKey of [1-[(3S,4S,6R)-4-hydroxy-6-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-3-yl]triazol-4-yl]methyl benzoate?
The InChIKey is VOEUNTDFWNTWAI-SGNDLWITSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-18-9-11-19(12-10-18)22-14-24(32)23(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-[(3S,4S,6R)-4-hydroxy-6-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-3-yl]triazol-4-yl]methyl benzoate?
[1-[(3S,4S,6R)-4-hydroxy-6-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-3-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-[(3S,4S,6R)-4-hydroxy-6-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidin-3-yl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 46902541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).