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

C20H22F3N5O3S — CID 155843466

IUPAC1'-[(1-methylpyrazol-4-yl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(C2)Cn2c(-c4cccs4)cnc2CO3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5OS.C2HF3O2/c1-21-9-14(7-20-21)10-22-5-4-18(12-22)13-23-15(16-3-2-6-25-16)8-19-17(23)11-24-18;3-2(4,5)1(6)7/h2-3,6-9H,4-5,10-13H2,1H3;(H,6,7)
InChIKeyZVIRBQQVSLQURI-UHFFFAOYSA-N
MW469.49 g/mol
LogP3.15
Rot. Bonds3

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

1'-[(1-methylpyrazol-4-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 155843466) has the molecular formula C20H22F3N5O3S and a molecular weight of 469.49 g/mol. Its IUPAC name is 1'-[(1-methylpyrazol-4-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'-[(1-methylpyrazol-4-yl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
PubChem CID155843466
Molecular FormulaC20H22F3N5O3S
Molecular Weight469.49 g/mol
Exact Mass469.14
IUPAC Name1'-[(1-methylpyrazol-4-yl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(C2)Cn2c(-c4cccs4)cnc2CO3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5OS.C2HF3O2/c1-21-9-14(7-20-21)10-22-5-4-18(12-22)13-23-15(16-3-2-6-25-16)8-19-17(23)11-24-18;3-2(4,5)1(6)7/h2-3,6-9H,4-5,10-13H2,1H3;(H,6,7)
InChIKeyZVIRBQQVSLQURI-UHFFFAOYSA-N
XLogP3.15
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 118744889
5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid
CID 159629834
5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane;2,2,2-trifluoroacetic acid
CID 159641157
2-Ethyl-5-[[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methyl]pyrimidine;2,2,2-trifluoroacetic acid
CID 154887902
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
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
1-[8-methyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155827656
7-Methyl-3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155828672
1-[3-(1-Methylpyrazol-4-yl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155829344
8-methyl-3-(pyrazol-1-ylmethyl)-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155829459
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
3-(4-Fluorophenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
CID 155831085

Frequently Asked Questions

What is the IUPAC name of 1'-[(1-methylpyrazol-4-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'-[(1-methylpyrazol-4-yl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid (CID 155843466) is 1'-[(1-methylpyrazol-4-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'-[(1-methylpyrazol-4-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'-[(1-methylpyrazol-4-yl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid is Cn1cc(CN2CCC3(C2)Cn2c(-c4cccs4)cnc2CO3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-[(1-methylpyrazol-4-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 ZVIRBQQVSLQURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS.C2HF3O2/c1-21-9-14(7-20-21)10-22-5-4-18(12-22)13-23-15(16-3-2-6-25-16)8-19-17(23)11-24-18;3-2(4,5)1(6)7/h2-3,6-9H,4-5,10-13H2,1H3;(H,6,7).
What are the key properties of 1'-[(1-methylpyrazol-4-yl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
1'-[(1-methylpyrazol-4-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 469.49 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(1-methylpyrazol-4-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 155843466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).