7-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C15H20F3N3O5S2 — CID 155855511

About 7-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

7-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155855511) has the molecular formula C15H20F3N3O5S2 and a molecular weight of 443.47 g/mol. Its IUPAC name is 7-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155855511
• Molecular Formula: C15H20F3N3O5S2
• Molecular Weight: 443.47 g/mol
• Exact Mass: 443.08
• IUPAC Name: 7-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(CN2CC3(CCN(S(C)(=O)=O)C3)CC2=O)cs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C13H19N3O3S2.C2HF3O2/c1-10-14-11(7-20-10)6-15-8-13(5-12(15)17)3-4-16(9-13)21(2,18)19;3-2(4,5)1(6)7/h7H,3-6,8-9H2,1-2H3;(H,6,7)
• InChIKey: HVQDLGJGGXCGEX-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.47
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155855511) is 7-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CC3(CCN(S(C)(=O)=O)C3)CC2=O)cs1.O=C(O)C(F)(F)F.

What is the InChIKey of 7-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is HVQDLGJGGXCGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2.C2HF3O2/c1-10-14-11(7-20-10)6-15-8-13(5-12(15)17)3-4-16(9-13)21(2,18)19;3-2(4,5)1(6)7/h7H,3-6,8-9H2,1-2H3;(H,6,7).

What are the key properties of 7-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

7-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 443.47 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).