1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;bis(2,2,2-trifluoroacetic acid)

C22H31F6N3O5S — CID 118745562

About 1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;bis(2,2,2-trifluoroacetic acid)

1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745562) has the molecular formula C22H31F6N3O5S and a molecular weight of 563.56 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118745562
• Molecular Formula: C22H31F6N3O5S
• Molecular Weight: 563.56 g/mol
• Exact Mass: 563.19
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCN1C(=O)CCCC12CCCN(Cc1cccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H29N3OS.2C2HF3O2/c1-19(2)11-12-21-17(22)7-3-8-18(21)9-5-10-20(15-18)14-16-6-4-13-23-16;2*3-2(4,5)1(6)7/h4,6,13H,3,5,7-12,14-15H2,1-2H3;2*(H,6,7)
• InChIKey: BFHDEJCHRDNJAD-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.56
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;bis(2,2,2-trifluoroacetic acid) (CID 118745562) is 1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;bis(2,2,2-trifluoroacetic acid) is CN(C)CCN1C(=O)CCCC12CCCN(Cc1cccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BFHDEJCHRDNJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS.2C2HF3O2/c1-19(2)11-12-21-17(22)7-3-8-18(21)9-5-10-20(15-18)14-16-6-4-13-23-16;2*3-2(4,5)1(6)7/h4,6,13H,3,5,7-12,14-15H2,1-2H3;2*(H,6,7).

What are the key properties of 1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;bis(2,2,2-trifluoroacetic acid)?

1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 563.56 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).