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

C22H25N3O4 — CID 9203278

IUPAC[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)O[C@@H](C)c2nnc(-c3ccc(OC)cc3)o2)cc1
InChIInChI=1S/C22H25N3O4/c1-5-25(6-2)18-11-7-17(8-12-18)22(26)28-15(3)20-23-24-21(29-20)16-9-13-19(27-4)14-10-16/h7-15H,5-6H2,1-4H3/t15-/m0/s1
InChIKeyZLUWYXOKTQIVDW-HNNXBMFYSA-N
MW395.46 g/mol
LogP4.51
Rot. Bonds8

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

[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(diethylamino)benzoate (PubChem CID 9203278) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(diethylamino)benzoate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(diethylamino)benzoate
PubChem CID9203278
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)O[C@@H](C)c2nnc(-c3ccc(OC)cc3)o2)cc1
InChIInChI=1S/C22H25N3O4/c1-5-25(6-2)18-11-7-17(8-12-18)22(26)28-15(3)20-23-24-21(29-20)16-9-13-19(27-4)14-10-16/h7-15H,5-6H2,1-4H3/t15-/m0/s1
InChIKeyZLUWYXOKTQIVDW-HNNXBMFYSA-N
XLogP4.51
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate
CID 8845492
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfanylbenzoate
CID 18202659
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8644461
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 9290691
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(dimethylamino)benzoate
CID 18201208
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9017371
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-bromopyridine-3-carboxylate
CID 9202698
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8808670
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate
CID 9198579
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8581434
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] naphthalene-1-carboxylate
CID 9290248
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 8872478

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(diethylamino)benzoate?
The IUPAC name of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(diethylamino)benzoate (CID 9203278) is [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(diethylamino)benzoate.
What is the SMILES notation for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(diethylamino)benzoate?
The canonical SMILES for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(diethylamino)benzoate is CCN(CC)c1ccc(C(=O)O[C@@H](C)c2nnc(-c3ccc(OC)cc3)o2)cc1.
What is the InChIKey of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(diethylamino)benzoate?
The InChIKey is ZLUWYXOKTQIVDW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-5-25(6-2)18-11-7-17(8-12-18)22(26)28-15(3)20-23-24-21(29-20)16-9-13-19(27-4)14-10-16/h7-15H,5-6H2,1-4H3/t15-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(diethylamino)benzoate?
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(diethylamino)benzoate has a molecular weight of 395.46 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(diethylamino)benzoate is sourced from PubChem (CID 9203278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).