8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C25H28N4O3S — CID 26136375

About 8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26136375) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 26136375
• Molecular Formula: C25H28N4O3S
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.19
• IUPAC Name: 8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1cc3ccccc3s1)CC2
• InChI: InChI=1S/C25H28N4O3S/c1-32-14-13-29-24(31)28(17-19-5-4-10-26-16-19)23(30)25(29)8-11-27(12-9-25)18-21-15-20-6-2-3-7-22(20)33-21/h2-7,10,15-16H,8-9,11-14,17-18H2,1H3
• InChIKey: JIIVINICZSAJCV-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 65.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26136375) is 8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1cc3ccccc3s1)CC2.

What is the InChIKey of 8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is JIIVINICZSAJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-32-14-13-29-24(31)28(17-19-5-4-10-26-16-19)23(30)25(29)8-11-27(12-9-25)18-21-15-20-6-2-3-7-22(20)33-21/h2-7,10,15-16H,8-9,11-14,17-18H2,1H3.

What are the key properties of 8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 464.59 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26136375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).