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

C24H29F9N4O7S — CID 155826772

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

10-[(1-methylimidazol-2-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155826772) has the molecular formula C24H29F9N4O7S and a molecular weight of 688.57 g/mol. Its IUPAC name is 10-[(1-methylimidazol-2-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 10-[(1-methylimidazol-2-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155826772
• Molecular Formula: C24H29F9N4O7S
• Molecular Weight: 688.57 g/mol
• Exact Mass: 688.16
• IUPAC Name: 10-[(1-methylimidazol-2-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cn1ccnc1CN1CCOCC2(CCN(Cc3cccs3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H26N4OS.3C2HF3O2/c1-20-7-5-19-17(20)12-22-8-9-23-15-18(14-22)4-6-21(13-18)11-16-3-2-10-24-16;3*3-2(4,5)1(6)7/h2-3,5,7,10H,4,6,8-9,11-15H2,1H3;3*(H,6,7)
• InChIKey: ZFTZUMZMRHAOCK-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 145.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.57
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 10-[(1-methylimidazol-2-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) (CID 155826772) is 10-[(1-methylimidazol-2-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 10-[(1-methylimidazol-2-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CCOCC2(CCN(Cc3cccs3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

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

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

10-[(1-methylimidazol-2-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 688.57 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(1-methylimidazol-2-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).