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

C23H34N2O3S — CID 25383579

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

3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide (PubChem CID 25383579) has the molecular formula C23H34N2O3S and a molecular weight of 418.60 g/mol. Its IUPAC name is 3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
• PubChem CID: 25383579
• Molecular Formula: C23H34N2O3S
• Molecular Weight: 418.60 g/mol
• Exact Mass: 418.23
• IUPAC Name: 3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
• SMILES: CC(C)(O)C#Cc1ccc(CN2CCC(CCC(=O)NC[C@@H]3CCCO3)CC2)s1
• InChI: InChI=1S/C23H34N2O3S/c1-23(2,27)12-9-20-6-7-21(29-20)17-25-13-10-18(11-14-25)5-8-22(26)24-16-19-4-3-15-28-19/h6-7,18-19,27H,3-5,8,10-11,13-17H2,1-2H3,(H,24,26)/t19-/m0/s1
• InChIKey: WRWWTTZALOXIEQ-IBGZPJMESA-N
• XLogP: 3.16
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.60
LogP ≤ 5	3.16
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-[[(2S)-oxolan-2-yl]methyl]propanamide?

The IUPAC name of 3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide (CID 25383579) is 3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide.

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

The canonical SMILES for 3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide is CC(C)(O)C#Cc1ccc(CN2CCC(CCC(=O)NC[C@@H]3CCCO3)CC2)s1.

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

The InChIKey is WRWWTTZALOXIEQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H34N2O3S/c1-23(2,27)12-9-20-6-7-21(29-20)17-25-13-10-18(11-14-25)5-8-22(26)24-16-19-4-3-15-28-19/h6-7,18-19,27H,3-5,8,10-11,13-17H2,1-2H3,(H,24,26)/t19-/m0/s1.

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

3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide has a molecular weight of 418.60 g/mol, XLogP of 3.16, 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-[[(2S)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 25383579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).