4-[5-[[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol

C25H33NO2S — CID 25455108

IUPAC4-[5-[[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(CN2CCC(CO)(CCCc3ccccc3)CC2)s1
InChIInChI=1S/C25H33NO2S/c1-24(2,28)14-12-22-10-11-23(29-22)19-26-17-15-25(20-27,16-18-26)13-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-11,27-28H,6,9,13,15-20H2,1-2H3
InChIKeyJUMLNHMYQOKEQW-UHFFFAOYSA-N
MW411.61 g/mol
LogP4.47
Rot. Bonds7

About 4-[5-[[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol

4-[5-[[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol (PubChem CID 25455108) has the molecular formula C25H33NO2S and a molecular weight of 411.61 g/mol. Its IUPAC name is 4-[5-[[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[5-[[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
PubChem CID25455108
Molecular FormulaC25H33NO2S
Molecular Weight411.61 g/mol
Exact Mass411.22
IUPAC Name4-[5-[[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(CN2CCC(CO)(CCCc3ccccc3)CC2)s1
InChIInChI=1S/C25H33NO2S/c1-24(2,28)14-12-22-10-11-23(29-22)19-26-17-15-25(20-27,16-18-26)13-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-11,27-28H,6,9,13,15-20H2,1-2H3
InChIKeyJUMLNHMYQOKEQW-UHFFFAOYSA-N
XLogP4.47
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.61
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[5-[[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol (CID 25455108) is 4-[5-[[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[5-[[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[5-[[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1ccc(CN2CCC(CO)(CCCc3ccccc3)CC2)s1.
What is the InChIKey of 4-[5-[[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is JUMLNHMYQOKEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2S/c1-24(2,28)14-12-22-10-11-23(29-22)19-26-17-15-25(20-27,16-18-26)13-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-11,27-28H,6,9,13,15-20H2,1-2H3.
What are the key properties of 4-[5-[[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
4-[5-[[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 411.61 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 25455108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).