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

C16H22F3N3O5S2 — CID 171672944

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

7-ethylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 171672944) has the molecular formula C16H22F3N3O5S2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 7-ethylsulfonyl-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-ethylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 171672944
• Molecular Formula: C16H22F3N3O5S2
• Molecular Weight: 457.50 g/mol
• Exact Mass: 457.10
• IUPAC Name: 7-ethylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
• SMILES: CCS(=O)(=O)N1CCC2(CC(=O)N(Cc3csc(C)n3)C2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H21N3O3S2.C2HF3O2/c1-3-22(19,20)17-5-4-14(10-17)6-13(18)16(9-14)7-12-8-21-11(2)15-12;3-2(4,5)1(6)7/h8H,3-7,9-10H2,1-2H3;(H,6,7)
• InChIKey: WBBJFQKGOVCAGO-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.50
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfonyl-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-ethylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 171672944) is 7-ethylsulfonyl-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-ethylsulfonyl-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-ethylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC2(CC(=O)N(Cc3csc(C)n3)C2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 7-ethylsulfonyl-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 WBBJFQKGOVCAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S2.C2HF3O2/c1-3-22(19,20)17-5-4-14(10-17)6-13(18)16(9-14)7-12-8-21-11(2)15-12;3-2(4,5)1(6)7/h8H,3-7,9-10H2,1-2H3;(H,6,7).

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

7-ethylsulfonyl-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 457.50 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethylsulfonyl-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 171672944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).