2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C22H28F6N4O5S — CID 171688630

About 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171688630) has the molecular formula C22H28F6N4O5S and a molecular weight of 574.54 g/mol. Its IUPAC name is 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171688630
• Molecular Formula: C22H28F6N4O5S
• Molecular Weight: 574.54 g/mol
• Exact Mass: 574.17
• IUPAC Name: 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1ccnc1CN1CCC2(COCCN(Cc3ccsc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H26N4OS.2C2HF3O2/c1-20-6-4-19-17(20)11-21-5-3-18(13-21)14-22(7-8-23-15-18)10-16-2-9-24-12-16;2*3-2(4,5)1(6)7/h2,4,6,9,12H,3,5,7-8,10-11,13-15H2,1H3;2*(H,6,7)
• InChIKey: HAVNKYBQOFFQQF-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 108.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.54
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 171688630) is 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CCC2(COCCN(Cc3ccsc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HAVNKYBQOFFQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS.2C2HF3O2/c1-20-6-4-19-17(20)11-21-5-3-18(13-21)14-22(7-8-23-15-18)10-16-2-9-24-12-16;2*3-2(4,5)1(6)7/h2,4,6,9,12H,3,5,7-8,10-11,13-15H2,1H3;2*(H,6,7).

What are the key properties of 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?

2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 574.54 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171688630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).