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

C23H24F3N3O3S — CID 155830803

IUPAC1'-[(3-methylphenyl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCC3(C2)Cn2c(-c4cccs4)cnc2CO3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N3OS.C2HF3O2/c1-16-4-2-5-17(10-16)12-23-8-7-21(14-23)15-24-18(19-6-3-9-26-19)11-22-20(24)13-25-21;3-2(4,5)1(6)7/h2-6,9-11H,7-8,12-15H2,1H3;(H,6,7)
InChIKeyZRTZIJGETCATRU-UHFFFAOYSA-N
MW479.52 g/mol
LogP4.73
Rot. Bonds3

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

1'-[(3-methylphenyl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid (PubChem CID 155830803) has the molecular formula C23H24F3N3O3S and a molecular weight of 479.52 g/mol. Its IUPAC name is 1'-[(3-methylphenyl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-[(3-methylphenyl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
PubChem CID155830803
Molecular FormulaC23H24F3N3O3S
Molecular Weight479.52 g/mol
Exact Mass479.15
IUPAC Name1'-[(3-methylphenyl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCC3(C2)Cn2c(-c4cccs4)cnc2CO3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N3OS.C2HF3O2/c1-16-4-2-5-17(10-16)12-23-8-7-21(14-23)15-24-18(19-6-3-9-26-19)11-22-20(24)13-25-21;3-2(4,5)1(6)7/h2-6,9-11H,7-8,12-15H2,1H3;(H,6,7)
InChIKeyZRTZIJGETCATRU-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
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
3-(3-methylthiophen-2-yl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine
CID 137956280
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
Ethyl 2-[1-[5-(3-methylphenyl)thiophen-2-yl]-4-(trifluoromethyl)imidazol-2-yl]acetate
CID 117951466
Ethyl 2-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]acetate
CID 122545966
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 1'-[(3-methylphenyl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-[(3-methylphenyl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid (CID 155830803) is 1'-[(3-methylphenyl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-[(3-methylphenyl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-[(3-methylphenyl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid is Cc1cccc(CN2CCC3(C2)Cn2c(-c4cccs4)cnc2CO3)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-[(3-methylphenyl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
The InChIKey is ZRTZIJGETCATRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS.C2HF3O2/c1-16-4-2-5-17(10-16)12-23-8-7-21(14-23)15-24-18(19-6-3-9-26-19)11-22-20(24)13-25-21;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 1'-[(3-methylphenyl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
1'-[(3-methylphenyl)methyl]-3-thiophen-2-ylspiro[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 1'-[(3-methylphenyl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).