3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

C24H31N3O2S — CID 42521304

About 3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 42521304) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• PubChem CID: 42521304
• Molecular Formula: C24H31N3O2S
• Molecular Weight: 425.60 g/mol
• Exact Mass: 425.21
• IUPAC Name: 3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• SMILES: CC(C)(O)C#Cc1ccc(CN2CCC(CCC(=O)NCc3cccnc3)CC2)s1
• InChI: InChI=1S/C24H31N3O2S/c1-24(2,29)12-9-21-6-7-22(30-21)18-27-14-10-19(11-15-27)5-8-23(28)26-17-20-4-3-13-25-16-20/h3-4,6-7,13,16,19,29H,5,8,10-11,14-15,17-18H2,1-2H3,(H,26,28)
• InChIKey: SJHVKIBBSLNUQK-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.60
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide?

The IUPAC name of 3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide (CID 42521304) is 3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide.

What is the SMILES notation for 3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide?

The canonical SMILES for 3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide is CC(C)(O)C#Cc1ccc(CN2CCC(CCC(=O)NCc3cccnc3)CC2)s1.

What is the InChIKey of 3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide?

The InChIKey is SJHVKIBBSLNUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-24(2,29)12-9-21-6-7-22(30-21)18-27-14-10-19(11-15-27)5-8-23(28)26-17-20-4-3-13-25-16-20/h3-4,6-7,13,16,19,29H,5,8,10-11,14-15,17-18H2,1-2H3,(H,26,28).

What are the key properties of 3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide?

3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 425.60 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 42521304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).