4-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C20H25F3N4O3S — CID 171672882

About 4-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

4-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 171672882) has the molecular formula C20H25F3N4O3S and a molecular weight of 458.51 g/mol. Its IUPAC name is 4-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
• PubChem CID: 171672882
• Molecular Formula: C20H25F3N4O3S
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.16
• IUPAC Name: 4-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(CN2CCOC3(CCCN(c4cnccn4)C3)C2)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H24N4OS.C2HF3O2/c1-15-3-4-16(24-15)12-21-9-10-23-18(13-21)5-2-8-22(14-18)17-11-19-6-7-20-17;3-2(4,5)1(6)7/h3-4,6-7,11H,2,5,8-10,12-14H2,1H3;(H,6,7)
• InChIKey: PKNOZVXSKGFANS-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 171672882) is 4-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCOC3(CCCN(c4cnccn4)C3)C2)s1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?

The InChIKey is PKNOZVXSKGFANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.C2HF3O2/c1-15-3-4-16(24-15)12-21-9-10-23-18(13-21)5-2-8-22(14-18)17-11-19-6-7-20-17;3-2(4,5)1(6)7/h3-4,6-7,11H,2,5,8-10,12-14H2,1H3;(H,6,7).

What are the key properties of 4-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?

4-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 458.51 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171672882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).