3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

C25H34F9N3O7S — CID 118747192

About 3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747192) has the molecular formula C25H34F9N3O7S and a molecular weight of 691.61 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 118747192
• Molecular Formula: C25H34F9N3O7S
• Molecular Weight: 691.61 g/mol
• Exact Mass: 691.20
• IUPAC Name: 3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2CCC3(CC2)CC(N2CCN(C)CC2)CO3)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H31N3OS.3C2HF3O2/c1-16-3-4-18(24-16)14-21-7-5-19(6-8-21)13-17(15-23-19)22-11-9-20(2)10-12-22;3*3-2(4,5)1(6)7/h3-4,17H,5-15H2,1-2H3;3*(H,6,7)
• InChIKey: ROJAPHKWPDEZEP-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 130.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.61
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (CID 118747192) is 3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCC3(CC2)CC(N2CCN(C)CC2)CO3)s1.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 3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is ROJAPHKWPDEZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3OS.3C2HF3O2/c1-16-3-4-18(24-16)14-21-7-5-19(6-8-21)13-17(15-23-19)22-11-9-20(2)10-12-22;3*3-2(4,5)1(6)7/h3-4,17H,5-15H2,1-2H3;3*(H,6,7).

What are the key properties of 3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?

3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 691.61 g/mol, XLogP of 4.33, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).