2-(5-methylthiophen-2-yl)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C20H27F3N2O4S — CID 155824640

About 2-(5-methylthiophen-2-yl)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

2-(5-methylthiophen-2-yl)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155824640) has the molecular formula C20H27F3N2O4S and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-(5-methylthiophen-2-yl)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(5-methylthiophen-2-yl)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155824640
• Molecular Formula: C20H27F3N2O4S
• Molecular Weight: 448.51 g/mol
• Exact Mass: 448.16
• IUPAC Name: 2-(5-methylthiophen-2-yl)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(N2CC3(CCN(CC4CCOCC4)C3)CC2=O)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H26N2O2S.C2HF3O2/c1-14-2-3-17(23-14)20-13-18(10-16(20)21)6-7-19(12-18)11-15-4-8-22-9-5-15;3-2(4,5)1(6)7/h2-3,15H,4-13H2,1H3;(H,6,7)
• InChIKey: JPNOEANZHQQKMK-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.51
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylthiophen-2-yl)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(5-methylthiophen-2-yl)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155824640) is 2-(5-methylthiophen-2-yl)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(5-methylthiophen-2-yl)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(5-methylthiophen-2-yl)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cc1ccc(N2CC3(CCN(CC4CCOCC4)C3)CC2=O)s1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(5-methylthiophen-2-yl)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is JPNOEANZHQQKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S.C2HF3O2/c1-14-2-3-17(23-14)20-13-18(10-16(20)21)6-7-19(12-18)11-15-4-8-22-9-5-15;3-2(4,5)1(6)7/h2-3,15H,4-13H2,1H3;(H,6,7).

What are the key properties of 2-(5-methylthiophen-2-yl)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

2-(5-methylthiophen-2-yl)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 448.51 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-methylthiophen-2-yl)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).