11-pyrazin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C20H25F3N4O3S — CID 155841525

About 11-pyrazin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

11-pyrazin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 155841525) has the molecular formula C20H25F3N4O3S and a molecular weight of 458.51 g/mol. Its IUPAC name is 11-pyrazin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 11-pyrazin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
• PubChem CID: 155841525
• Molecular Formula: C20H25F3N4O3S
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.16
• IUPAC Name: 11-pyrazin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.c1csc(CN2CCCC3(COCCN(c4cnccn4)C3)C2)c1
• InChI: InChI=1S/C18H24N4OS.C2HF3O2/c1-3-16(24-10-1)12-21-7-2-4-18(13-21)14-22(8-9-23-15-18)17-11-19-5-6-20-17;3-2(4,5)1(6)7/h1,3,5-6,10-11H,2,4,7-9,12-15H2;(H,6,7)
• InChIKey: QCJKPSMUORKFHA-UHFFFAOYSA-N
• XLogP: 3.29
• 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	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 11-pyrazin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

The IUPAC name of 11-pyrazin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 155841525) is 11-pyrazin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 11-pyrazin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 11-pyrazin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1csc(CN2CCCC3(COCCN(c4cnccn4)C3)C2)c1.

What is the InChIKey of 11-pyrazin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

The InChIKey is QCJKPSMUORKFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.C2HF3O2/c1-3-16(24-10-1)12-21-7-2-4-18(13-21)14-22(8-9-23-15-18)17-11-19-5-6-20-17;3-2(4,5)1(6)7/h1,3,5-6,10-11H,2,4,7-9,12-15H2;(H,6,7).

What are the key properties of 11-pyrazin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

11-pyrazin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 458.51 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-pyrazin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).