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

C20H22F3N3O5S — CID 155839248

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

7-(2-methylfuran-3-carbonyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155839248) has the molecular formula C20H22F3N3O5S and a molecular weight of 473.47 g/mol. Its IUPAC name is 7-(2-methylfuran-3-carbonyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-(2-methylfuran-3-carbonyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155839248
• Molecular Formula: C20H22F3N3O5S
• Molecular Weight: 473.47 g/mol
• Exact Mass: 473.12
• IUPAC Name: 7-(2-methylfuran-3-carbonyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(CN2CCC3(CCN(C(=O)c4ccoc4C)C3)C2=O)cs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H21N3O3S.C2HF3O2/c1-12-15(3-8-24-12)16(22)21-7-5-18(11-21)4-6-20(17(18)23)9-14-10-25-13(2)19-14;3-2(4,5)1(6)7/h3,8,10H,4-7,9,11H2,1-2H3;(H,6,7)
• InChIKey: VTDIVHJXWQPGTN-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 103.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.47
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-(2-methylfuran-3-carbonyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 155839248) is 7-(2-methylfuran-3-carbonyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 7-(2-methylfuran-3-carbonyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCC3(CCN(C(=O)c4ccoc4C)C3)C2=O)cs1.O=C(O)C(F)(F)F.

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

The InChIKey is VTDIVHJXWQPGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S.C2HF3O2/c1-12-15(3-8-24-12)16(22)21-7-5-18(11-21)4-6-20(17(18)23)9-14-10-25-13(2)19-14;3-2(4,5)1(6)7/h3,8,10H,4-7,9,11H2,1-2H3;(H,6,7).

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

7-(2-methylfuran-3-carbonyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 473.47 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-methylfuran-3-carbonyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).