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

C21H22F3N3O3S2 — CID 155826011

IUPAC1'-[(5-methylthiophen-2-yl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(C2)Cn2c(-c4cccs4)cnc2CO3)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N3OS2.C2HF3O2/c1-14-4-5-15(25-14)10-21-7-6-19(12-21)13-22-16(17-3-2-8-24-17)9-20-18(22)11-23-19;3-2(4,5)1(6)7/h2-5,8-9H,6-7,10-13H2,1H3;(H,6,7)
InChIKeyRJDYKBBUEBXFJM-UHFFFAOYSA-N
MW485.55 g/mol
LogP4.79
Rot. Bonds3

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

1'-[(5-methylthiophen-2-yl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid (PubChem CID 155826011) has the molecular formula C21H22F3N3O3S2 and a molecular weight of 485.55 g/mol. Its IUPAC name is 1'-[(5-methylthiophen-2-yl)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'-[(5-methylthiophen-2-yl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
PubChem CID155826011
Molecular FormulaC21H22F3N3O3S2
Molecular Weight485.55 g/mol
Exact Mass485.11
IUPAC Name1'-[(5-methylthiophen-2-yl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(C2)Cn2c(-c4cccs4)cnc2CO3)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N3OS2.C2HF3O2/c1-14-4-5-15(25-14)10-21-7-6-19(12-21)13-22-16(17-3-2-8-24-17)9-20-18(22)11-23-19;3-2(4,5)1(6)7/h2-5,8-9H,6-7,10-13H2,1H3;(H,6,7)
InChIKeyRJDYKBBUEBXFJM-UHFFFAOYSA-N
XLogP4.79
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US9096589, 1-{2-[2-(5,7-Dimethyl-imidazo[1,2-a]pyrimidin-2-yl)-ethyl]-4-thiophen-2-yl-imidazol-1-yl}-3-fluoro-propan-2-ol
CID 67259225
US9669029, 22 1-{2-[2-(5,7-Dimethyl-imidazo[1,2-a]pyrimidin-2-yl)-ethyl]-4-thiophen-2-yl-imidazol-1-yl}-3-methoxy-propan-2-ol
CID 67261218
3-(ethoxymethyl)-8-methyl-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 118743047
1-[2-[2-(5,7-Dimethylimidazo[1,2-a]pyrimidin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]-1-fluoropropan-2-ol
CID 123634505
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
(6S)-3-(3-fluorophenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine]
CID 124235345
(6R)-3-(3-fluorophenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine]
CID 124235346
(6S)-1'-[(3-fluorophenyl)methyl]-3-thiophen-3-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine]
CID 124235407
(6R)-1'-[(3-fluorophenyl)methyl]-3-thiophen-3-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine]
CID 124235408
(6S)-3-(3-fluorophenyl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine]
CID 124236777

Frequently Asked Questions

What is the IUPAC name of 1'-[(5-methylthiophen-2-yl)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'-[(5-methylthiophen-2-yl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid (CID 155826011) is 1'-[(5-methylthiophen-2-yl)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'-[(5-methylthiophen-2-yl)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'-[(5-methylthiophen-2-yl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCC3(C2)Cn2c(-c4cccs4)cnc2CO3)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-[(5-methylthiophen-2-yl)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 RJDYKBBUEBXFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS2.C2HF3O2/c1-14-4-5-15(25-14)10-21-7-6-19(12-21)13-22-16(17-3-2-8-24-17)9-20-18(22)11-23-19;3-2(4,5)1(6)7/h2-5,8-9H,6-7,10-13H2,1H3;(H,6,7).
What are the key properties of 1'-[(5-methylthiophen-2-yl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
1'-[(5-methylthiophen-2-yl)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 485.55 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(5-methylthiophen-2-yl)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 155826011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).