3-(3-methoxyphenyl)-1'-(thiophen-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid

C23H24F3N3O4S — CID 155836482

About 3-(3-methoxyphenyl)-1'-(thiophen-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid

3-(3-methoxyphenyl)-1'-(thiophen-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid (PubChem CID 155836482) has the molecular formula C23H24F3N3O4S and a molecular weight of 495.52 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1'-(thiophen-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(3-methoxyphenyl)-1'-(thiophen-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
• PubChem CID: 155836482
• Molecular Formula: C23H24F3N3O4S
• Molecular Weight: 495.52 g/mol
• Exact Mass: 495.14
• IUPAC Name: 3-(3-methoxyphenyl)-1'-(thiophen-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
• SMILES: COc1cccc(-c2cnc3n2CC2(CCN(Cc4cccs4)C2)OC3)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H23N3O2S.C2HF3O2/c1-25-17-5-2-4-16(10-17)19-11-22-20-13-26-21(15-24(19)20)7-8-23(14-21)12-18-6-3-9-27-18;3-2(4,5)1(6)7/h2-6,9-11H,7-8,12-15H2,1H3;(H,6,7)
• InChIKey: NIBSOAMEHRKRBQ-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.52
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1'-(thiophen-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(3-methoxyphenyl)-1'-(thiophen-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid (CID 155836482) is 3-(3-methoxyphenyl)-1'-(thiophen-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(3-methoxyphenyl)-1'-(thiophen-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(3-methoxyphenyl)-1'-(thiophen-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid is COc1cccc(-c2cnc3n2CC2(CCN(Cc4cccs4)C2)OC3)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(3-methoxyphenyl)-1'-(thiophen-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid?

The InChIKey is NIBSOAMEHRKRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S.C2HF3O2/c1-25-17-5-2-4-16(10-17)19-11-22-20-13-26-21(15-24(19)20)7-8-23(14-21)12-18-6-3-9-27-18;3-2(4,5)1(6)7/h2-6,9-11H,7-8,12-15H2,1H3;(H,6,7).

What are the key properties of 3-(3-methoxyphenyl)-1'-(thiophen-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid?

3-(3-methoxyphenyl)-1'-(thiophen-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid has a molecular weight of 495.52 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methoxyphenyl)-1'-(thiophen-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).