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

C23H25F3N4O3S — CID 155866664

IUPAC3-(4-methylphenyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cnc3n2C2(CCN(Cc4nccs4)CC2)COC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N4OS.C2HF3O2/c1-16-2-4-17(5-3-16)18-12-23-19-14-26-15-21(25(18)19)6-9-24(10-7-21)13-20-22-8-11-27-20;3-2(4,5)1(6)7/h2-5,8,11-12H,6-7,9-10,13-15H2,1H3;(H,6,7)
InChIKeyAFLDRULHUMMZGS-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.47
Rot. Bonds3

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

3-(4-methylphenyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine];2,2,2-trifluoroacetic acid (PubChem CID 155866664) has the molecular formula C23H25F3N4O3S and a molecular weight of 494.54 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine];2,2,2-trifluoroacetic acid
PubChem CID155866664
Molecular FormulaC23H25F3N4O3S
Molecular Weight494.54 g/mol
Exact Mass494.16
IUPAC Name3-(4-methylphenyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cnc3n2C2(CCN(Cc4nccs4)CC2)COC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N4OS.C2HF3O2/c1-16-2-4-17(5-3-16)18-12-23-19-14-26-15-21(25(18)19)6-9-24(10-7-21)13-20-22-8-11-27-20;3-2(4,5)1(6)7/h2-5,8,11-12H,6-7,9-10,13-15H2,1H3;(H,6,7)
InChIKeyAFLDRULHUMMZGS-UHFFFAOYSA-N
XLogP4.47
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(4-methylphenyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine];2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-methylphenyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine];2,2,2-trifluoroacetic acid (CID 155866664) is 3-(4-methylphenyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-methylphenyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-methylphenyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine];2,2,2-trifluoroacetic acid is Cc1ccc(-c2cnc3n2C2(CCN(Cc4nccs4)CC2)COC3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-methylphenyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine];2,2,2-trifluoroacetic acid?
The InChIKey is AFLDRULHUMMZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS.C2HF3O2/c1-16-2-4-17(5-3-16)18-12-23-19-14-26-15-21(25(18)19)6-9-24(10-7-21)13-20-22-8-11-27-20;3-2(4,5)1(6)7/h2-5,8,11-12H,6-7,9-10,13-15H2,1H3;(H,6,7).
What are the key properties of 3-(4-methylphenyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine];2,2,2-trifluoroacetic acid?
3-(4-methylphenyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine];2,2,2-trifluoroacetic acid has a molecular weight of 494.54 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).