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

C23H24F3N3O3S — CID 155825851

IUPAC3-(4-methylphenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cnc3n2CC2(CCN(Cc4ccsc4)C2)OC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N3OS.C2HF3O2/c1-16-2-4-18(5-3-16)19-10-22-20-12-25-21(15-24(19)20)7-8-23(14-21)11-17-6-9-26-13-17;3-2(4,5)1(6)7/h2-6,9-10,13H,7-8,11-12,14-15H2,1H3;(H,6,7)
InChIKeyQAWOFYZKUKNNDN-UHFFFAOYSA-N
MW479.52 g/mol
LogP4.73
Rot. Bonds3

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

3-(4-methylphenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid (PubChem CID 155825851) has the molecular formula C23H24F3N3O3S and a molecular weight of 479.52 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
PubChem CID155825851
Molecular FormulaC23H24F3N3O3S
Molecular Weight479.52 g/mol
Exact Mass479.15
IUPAC Name3-(4-methylphenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cnc3n2CC2(CCN(Cc4ccsc4)C2)OC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N3OS.C2HF3O2/c1-16-2-4-18(5-3-16)19-10-22-20-12-25-21(15-24(19)20)7-8-23(14-21)11-17-6-9-26-13-17;3-2(4,5)1(6)7/h2-6,9-10,13H,7-8,11-12,14-15H2,1H3;(H,6,7)
InChIKeyQAWOFYZKUKNNDN-UHFFFAOYSA-N
XLogP4.73
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(6S)-2-phenyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 75367382
N-[[(6R)-2-(4-methylphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]thiophene-2-sulfonamide
CID 75367316
1-[(6S)-3-phenyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 86769427
1-[(6S)-3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 75367508
Ethyl 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylate
CID 70922369
1-Methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylic acid
CID 70922952
(2S)-2-[[2-(2,6-difluoro-4-thiophen-2-ylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175046404
2-[[2-(2,6-Difluoro-4-thiophen-2-ylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175046405
1-[(6S)-3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N,N-bis(thiophen-2-ylmethyl)methanamine
CID 75367215
1-[(6R)-3-(3-fluorophenyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl]-2-thiophen-3-ylethanone
CID 124226654
1-[(6S)-3-(3-fluorophenyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl]-2-thiophen-3-ylethanone
CID 124226655
[(6R)-3-(4-fluorophenyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone
CID 124227134

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-methylphenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid (CID 155825851) is 3-(4-methylphenyl)-1'-(thiophen-3-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-(4-methylphenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-methylphenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid is Cc1ccc(-c2cnc3n2CC2(CCN(Cc4ccsc4)C2)OC3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-methylphenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
The InChIKey is QAWOFYZKUKNNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS.C2HF3O2/c1-16-2-4-18(5-3-16)19-10-22-20-12-25-21(15-24(19)20)7-8-23(14-21)11-17-6-9-26-13-17;3-2(4,5)1(6)7/h2-6,9-10,13H,7-8,11-12,14-15H2,1H3;(H,6,7).
What are the key properties of 3-(4-methylphenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
3-(4-methylphenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid has a molecular weight of 479.52 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).