[(8R)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone

C26H20FN5O2S — CID 67449656

IUPAC[(8R)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESC[C@@H]1c2nnc(-c3coc(-c4ccc(F)cc4)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C26H20FN5O2S/c1-16-23-29-30-24(21-15-34-25(28-21)18-8-10-20(27)11-9-18)32(23)13-12-31(16)26(33)19-6-4-17(5-7-19)22-3-2-14-35-22/h2-11,14-16H,12-13H2,1H3/t16-/m1/s1
InChIKeyZQNYIUOTQVPWEV-MRXNPFEDSA-N
MW485.54 g/mol
LogP5.68
Rot. Bonds4

About [(8R)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone

[(8R)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone (PubChem CID 67449656) has the molecular formula C26H20FN5O2S and a molecular weight of 485.54 g/mol. Its IUPAC name is [(8R)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(8R)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
PubChem CID67449656
Molecular FormulaC26H20FN5O2S
Molecular Weight485.54 g/mol
Exact Mass485.13
IUPAC Name[(8R)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESC[C@@H]1c2nnc(-c3coc(-c4ccc(F)cc4)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C26H20FN5O2S/c1-16-23-29-30-24(21-15-34-25(28-21)18-8-10-20(27)11-9-18)32(23)13-12-31(16)26(33)19-6-4-17(5-7-19)22-3-2-14-35-22/h2-11,14-16H,12-13H2,1H3/t16-/m1/s1
InChIKeyZQNYIUOTQVPWEV-MRXNPFEDSA-N
XLogP5.68
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(8R)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The IUPAC name of [(8R)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone (CID 67449656) is [(8R)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for [(8R)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [(8R)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone is C[C@@H]1c2nnc(-c3coc(-c4ccc(F)cc4)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1.
What is the InChIKey of [(8R)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The InChIKey is ZQNYIUOTQVPWEV-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H20FN5O2S/c1-16-23-29-30-24(21-15-34-25(28-21)18-8-10-20(27)11-9-18)32(23)13-12-31(16)26(33)19-6-4-17(5-7-19)22-3-2-14-35-22/h2-11,14-16H,12-13H2,1H3/t16-/m1/s1.
What are the key properties of [(8R)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
[(8R)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone has a molecular weight of 485.54 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 67449656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).