1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

C21H29F6N3O5S — CID 118745560

About 1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745560) has the molecular formula C21H29F6N3O5S and a molecular weight of 549.53 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118745560
• Molecular Formula: C21H29F6N3O5S
• Molecular Weight: 549.53 g/mol
• Exact Mass: 549.17
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCN1C(=O)CCC12CCN(Cc1cccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H27N3OS.2C2HF3O2/c1-18(2)11-12-20-16(21)5-6-17(20)7-9-19(10-8-17)14-15-4-3-13-22-15;2*3-2(4,5)1(6)7/h3-4,13H,5-12,14H2,1-2H3;2*(H,6,7)
• InChIKey: IZSWBBLFYPBAIJ-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.53
LogP ≤ 5	3.53
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[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (CID 118745560) is 1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-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[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is CN(C)CCN1C(=O)CCC12CCN(Cc1cccs1)CC2.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[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is IZSWBBLFYPBAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS.2C2HF3O2/c1-18(2)11-12-20-16(21)5-6-17(20)7-9-19(10-8-17)14-15-4-3-13-22-15;2*3-2(4,5)1(6)7/h3-4,13H,5-12,14H2,1-2H3;2*(H,6,7).

What are the key properties of 1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

1-[2-(dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 549.53 g/mol, XLogP of 3.53, 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[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).