3-benzyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione

C23H17F3N4O3S — CID 75271360

IUPAC3-benzyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1C2SC=CC2N(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C23H17F3N4O3S/c24-23(25,26)16-8-4-7-15(11-16)20-27-18(33-28-20)13-29-17-9-10-34-19(17)21(31)30(22(29)32)12-14-5-2-1-3-6-14/h1-11,17,19H,12-13H2
InChIKeyPHEKDBDCIUILJB-UHFFFAOYSA-N
MW486.48 g/mol
LogP4.72
Rot. Bonds5

About 3-benzyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione

3-benzyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 75271360) has the molecular formula C23H17F3N4O3S and a molecular weight of 486.48 g/mol. Its IUPAC name is 3-benzyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
PubChem CID75271360
Molecular FormulaC23H17F3N4O3S
Molecular Weight486.48 g/mol
Exact Mass486.10
IUPAC Name3-benzyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1C2SC=CC2N(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C23H17F3N4O3S/c24-23(25,26)16-8-4-7-15(11-16)20-27-18(33-28-20)13-29-17-9-10-34-19(17)21(31)30(22(29)32)12-14-5-2-1-3-6-14/h1-11,17,19H,12-13H2
InChIKeyPHEKDBDCIUILJB-UHFFFAOYSA-N
XLogP4.72
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-benzyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-propyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 167996839
1-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
CID 75271545
1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazine-2,3-dione
CID 167997703
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methylphenyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
CID 75271475
3-butan-2-yl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 74610215
1-benzyl-3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenylimidazolidine-2,4-dione
CID 112828506
3-(4-ethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 53043413
(2R,6R)-2,6-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 30136383
(2S)-2-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 30138548
5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46558716
2-phenylmethoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 134042382
1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 46857751

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-benzyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione (CID 75271360) is 3-benzyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione is O=C1C2SC=CC2N(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)C(=O)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is PHEKDBDCIUILJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O3S/c24-23(25,26)16-8-4-7-15(11-16)20-27-18(33-28-20)13-29-17-9-10-34-19(17)21(31)30(22(29)32)12-14-5-2-1-3-6-14/h1-11,17,19H,12-13H2.
What are the key properties of 3-benzyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
3-benzyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 486.48 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 75271360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).