[2-(cyclopropylmethyl)-1,1-dioxospiro[3,5-dihydropyrido[2,3-b][1,4,5]oxathiazocine-4,4'-piperidine]-1'-yl]-(1,2-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid

C22H25F3N4O7S — CID 155860267

About [2-(cyclopropylmethyl)-1,1-dioxospiro[3,5-dihydropyrido[2,3-b][1,4,5]oxathiazocine-4,4'-piperidine]-1'-yl]-(1,2-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid

[2-(cyclopropylmethyl)-1,1-dioxospiro[3,5-dihydropyrido[2,3-b][1,4,5]oxathiazocine-4,4'-piperidine]-1'-yl]-(1,2-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155860267) has the molecular formula C22H25F3N4O7S and a molecular weight of 546.52 g/mol. Its IUPAC name is [2-(cyclopropylmethyl)-1,1-dioxospiro[3,5-dihydropyrido[2,3-b][1,4,5]oxathiazocine-4,4'-piperidine]-1'-yl]-(1,2-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [2-(cyclopropylmethyl)-1,1-dioxospiro[3,5-dihydropyrido[2,3-b][1,4,5]oxathiazocine-4,4'-piperidine]-1'-yl]-(1,2-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155860267
• Molecular Formula: C22H25F3N4O7S
• Molecular Weight: 546.52 g/mol
• Exact Mass: 546.14
• IUPAC Name: [2-(cyclopropylmethyl)-1,1-dioxospiro[3,5-dihydropyrido[2,3-b][1,4,5]oxathiazocine-4,4'-piperidine]-1'-yl]-(1,2-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1ccno1)N1CCC2(CC1)COc1ncccc1S(=O)(=O)N(CC1CC1)C2
• InChI: InChI=1S/C20H24N4O5S.C2HF3O2/c25-19(16-5-9-22-29-16)23-10-6-20(7-11-23)13-24(12-15-3-4-15)30(26,27)17-2-1-8-21-18(17)28-14-20;3-2(4,5)1(6)7/h1-2,5,8-9,15H,3-4,6-7,10-14H2;(H,6,7)
• InChIKey: AUULCMKRYPPVLF-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 143.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylmethyl)-1,1-dioxospiro[3,5-dihydropyrido[2,3-b][1,4,5]oxathiazocine-4,4'-piperidine]-1'-yl]-(1,2-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [2-(cyclopropylmethyl)-1,1-dioxospiro[3,5-dihydropyrido[2,3-b][1,4,5]oxathiazocine-4,4'-piperidine]-1'-yl]-(1,2-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid (CID 155860267) is [2-(cyclopropylmethyl)-1,1-dioxospiro[3,5-dihydropyrido[2,3-b][1,4,5]oxathiazocine-4,4'-piperidine]-1'-yl]-(1,2-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [2-(cyclopropylmethyl)-1,1-dioxospiro[3,5-dihydropyrido[2,3-b][1,4,5]oxathiazocine-4,4'-piperidine]-1'-yl]-(1,2-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [2-(cyclopropylmethyl)-1,1-dioxospiro[3,5-dihydropyrido[2,3-b][1,4,5]oxathiazocine-4,4'-piperidine]-1'-yl]-(1,2-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccno1)N1CCC2(CC1)COc1ncccc1S(=O)(=O)N(CC1CC1)C2.

What is the InChIKey of [2-(cyclopropylmethyl)-1,1-dioxospiro[3,5-dihydropyrido[2,3-b][1,4,5]oxathiazocine-4,4'-piperidine]-1'-yl]-(1,2-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is AUULCMKRYPPVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S.C2HF3O2/c25-19(16-5-9-22-29-16)23-10-6-20(7-11-23)13-24(12-15-3-4-15)30(26,27)17-2-1-8-21-18(17)28-14-20;3-2(4,5)1(6)7/h1-2,5,8-9,15H,3-4,6-7,10-14H2;(H,6,7).

What are the key properties of [2-(cyclopropylmethyl)-1,1-dioxospiro[3,5-dihydropyrido[2,3-b][1,4,5]oxathiazocine-4,4'-piperidine]-1'-yl]-(1,2-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid?

[2-(cyclopropylmethyl)-1,1-dioxospiro[3,5-dihydropyrido[2,3-b][1,4,5]oxathiazocine-4,4'-piperidine]-1'-yl]-(1,2-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 546.52 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(cyclopropylmethyl)-1,1-dioxospiro[3,5-dihydropyrido[2,3-b][1,4,5]oxathiazocine-4,4'-piperidine]-1'-yl]-(1,2-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).