1-[5-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone

C24H26N2O5S — CID 3598762

About 1-[5-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone

1-[5-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone (PubChem CID 3598762) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-[5-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone
• PubChem CID: 3598762
• Molecular Formula: C24H26N2O5S
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.16
• IUPAC Name: 1-[5-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=O)C2COc4ccccc4O2)C3)s1
• InChI: InChI=1S/C24H26N2O5S/c1-16(27)20-6-7-21(32-20)23(29)25-11-8-24(9-12-25)10-13-26(15-24)22(28)19-14-30-17-4-2-3-5-18(17)31-19/h2-7,19H,8-15H2,1H3
• InChIKey: RBOQLMZCSHNRNI-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone (CID 3598762) is 1-[5-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone is CC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=O)C2COc4ccccc4O2)C3)s1.

What is the InChIKey of 1-[5-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone?

The InChIKey is RBOQLMZCSHNRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-16(27)20-6-7-21(32-20)23(29)25-11-8-24(9-12-25)10-13-26(15-24)22(28)19-14-30-17-4-2-3-5-18(17)31-19/h2-7,19H,8-15H2,1H3.

What are the key properties of 1-[5-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone?

1-[5-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 454.55 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 3598762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).