2-(2-methoxyethyl)-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one

C20H28N4O2S — CID 72855368

About 2-(2-methoxyethyl)-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one

2-(2-methoxyethyl)-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 72855368) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 2-(2-methoxyethyl)-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one
• PubChem CID: 72855368
• Molecular Formula: C20H28N4O2S
• Molecular Weight: 388.54 g/mol
• Exact Mass: 388.19
• IUPAC Name: 2-(2-methoxyethyl)-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one
• SMILES: COCCN1CC2(CCCN(Cc3ccc(-c4ccn[nH]4)s3)C2)CCC1=O
• InChI: InChI=1S/C20H28N4O2S/c1-26-12-11-24-15-20(8-5-19(24)25)7-2-10-23(14-20)13-16-3-4-18(27-16)17-6-9-21-22-17/h3-4,6,9H,2,5,7-8,10-15H2,1H3,(H,21,22)
• InChIKey: CIRWXIUWBGISPS-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.54
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 2-(2-methoxyethyl)-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one (CID 72855368) is 2-(2-methoxyethyl)-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 2-(2-methoxyethyl)-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 2-(2-methoxyethyl)-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one is COCCN1CC2(CCCN(Cc3ccc(-c4ccn[nH]4)s3)C2)CCC1=O.

What is the InChIKey of 2-(2-methoxyethyl)-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one?

The InChIKey is CIRWXIUWBGISPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-26-12-11-24-15-20(8-5-19(24)25)7-2-10-23(14-20)13-16-3-4-18(27-16)17-6-9-21-22-17/h3-4,6,9H,2,5,7-8,10-15H2,1H3,(H,21,22).

What are the key properties of 2-(2-methoxyethyl)-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one?

2-(2-methoxyethyl)-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 388.54 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyethyl)-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72855368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).