[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-oxoquinazolin-3-yl)acetate

C21H18N4O5 — CID 9405860

IUPAC[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-oxoquinazolin-3-yl)acetate
SMILESCOc1ccc(-c2nnc([C@H](C)OC(=O)Cn3cnc4ccccc4c3=O)o2)cc1
InChIInChI=1S/C21H18N4O5/c1-13(19-23-24-20(30-19)14-7-9-15(28-2)10-8-14)29-18(26)11-25-12-22-17-6-4-3-5-16(17)21(25)27/h3-10,12-13H,11H2,1-2H3/t13-/m0/s1
InChIKeyBZVYKQBVZKVKBU-ZDUSSCGKSA-N
MW406.40 g/mol
LogP2.76
Rot. Bonds6

About [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-oxoquinazolin-3-yl)acetate

[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-oxoquinazolin-3-yl)acetate (PubChem CID 9405860) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-oxoquinazolin-3-yl)acetate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-oxoquinazolin-3-yl)acetate
PubChem CID9405860
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-oxoquinazolin-3-yl)acetate
SMILESCOc1ccc(-c2nnc([C@H](C)OC(=O)Cn3cnc4ccccc4c3=O)o2)cc1
InChIInChI=1S/C21H18N4O5/c1-13(19-23-24-20(30-19)14-7-9-15(28-2)10-8-14)29-18(26)11-25-12-22-17-6-4-3-5-16(17)21(25)27/h3-10,12-13H,11H2,1-2H3/t13-/m0/s1
InChIKeyBZVYKQBVZKVKBU-ZDUSSCGKSA-N
XLogP2.76
TPSA109.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-oxoquinazolin-3-yl)acetate?
The IUPAC name of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-oxoquinazolin-3-yl)acetate (CID 9405860) is [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-oxoquinazolin-3-yl)acetate.
What is the SMILES notation for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-oxoquinazolin-3-yl)acetate?
The canonical SMILES for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-oxoquinazolin-3-yl)acetate is COc1ccc(-c2nnc([C@H](C)OC(=O)Cn3cnc4ccccc4c3=O)o2)cc1.
What is the InChIKey of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-oxoquinazolin-3-yl)acetate?
The InChIKey is BZVYKQBVZKVKBU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-13(19-23-24-20(30-19)14-7-9-15(28-2)10-8-14)29-18(26)11-25-12-22-17-6-4-3-5-16(17)21(25)27/h3-10,12-13H,11H2,1-2H3/t13-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-oxoquinazolin-3-yl)acetate?
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-oxoquinazolin-3-yl)acetate has a molecular weight of 406.40 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-oxoquinazolin-3-yl)acetate is sourced from PubChem (CID 9405860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).