N-[2-(3,4-diethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide

C22H24FN3O4 — CID 5308048

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2nnc(Cc3ccc(F)cc3)o2)cc1OCC
InChIInChI=1S/C22H24FN3O4/c1-3-28-18-10-7-16(13-19(18)29-4-2)11-12-24-21(27)22-26-25-20(30-22)14-15-5-8-17(23)9-6-15/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,24,27)
InChIKeyJDISGFPBCVTJHS-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.57
Rot. Bonds10

About N-[2-(3,4-diethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide

N-[2-(3,4-diethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 5308048) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID5308048
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2nnc(Cc3ccc(F)cc3)o2)cc1OCC
InChIInChI=1S/C22H24FN3O4/c1-3-28-18-10-7-16(13-19(18)29-4-2)11-12-24-21(27)22-26-25-20(30-22)14-15-5-8-17(23)9-6-15/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,24,27)
InChIKeyJDISGFPBCVTJHS-UHFFFAOYSA-N
XLogP3.57
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(3,4-diethoxybenzoyl)amino]acetate
CID 2450788
(2S)-N-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide
CID 162664171
(7S,10S,13S)-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-7-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9,12-dione
CID 138549952
N-({5-[(2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-oxoethyl)thio]-1,3,4-oxadiazol-2-yl}methyl)-2-fluorobenzamide
CID 3237487
N-(2,2-diethoxyethyl)-5-(3,4,5-trimethoxybenzyl)-1,3,4-oxadiazole-2-carboxamide
CID 16193513
N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 5308274
5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxamide
CID 9550789
N-[2-(3,4-diethoxyphenyl)ethyl]-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 15989863
5-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxamide
CID 666278
5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 6621815
N-[2-(3,4-Diethoxyphenyl)ethyl]-2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-YL)acetamide
CID 16034205
5-[(Benzenesulfonyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxamide
CID 22431953

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide (CID 5308048) is N-[2-(3,4-diethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide is CCOc1ccc(CCNC(=O)c2nnc(Cc3ccc(F)cc3)o2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is JDISGFPBCVTJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-3-28-18-10-7-16(13-19(18)29-4-2)11-12-24-21(27)22-26-25-20(30-22)14-15-5-8-17(23)9-6-15/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,24,27).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 5308048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).