3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-methoxyphenyl)ethyl]propanamide

C21H21N3O5 — CID 24793057

IUPAC3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-methoxyphenyl)ethyl]propanamide
SMILESCOc1cccc(CCNC(=O)CCc2nnc(-c3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C21H21N3O5/c1-26-16-4-2-3-14(11-16)9-10-22-19(25)7-8-20-23-24-21(29-20)15-5-6-17-18(12-15)28-13-27-17/h2-6,11-12H,7-10,13H2,1H3,(H,22,25)
InChIKeyGODLWSASOMPVKD-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.77
Rot. Bonds8

About 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-methoxyphenyl)ethyl]propanamide

3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-methoxyphenyl)ethyl]propanamide (PubChem CID 24793057) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-methoxyphenyl)ethyl]propanamide
PubChem CID24793057
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-methoxyphenyl)ethyl]propanamide
SMILESCOc1cccc(CCNC(=O)CCc2nnc(-c3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C21H21N3O5/c1-26-16-4-2-3-14(11-16)9-10-22-19(25)7-8-20-23-24-21(29-20)15-5-6-17-18(12-15)28-13-27-17/h2-6,11-12H,7-10,13H2,1H3,(H,22,25)
InChIKeyGODLWSASOMPVKD-UHFFFAOYSA-N
XLogP2.77
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-Dimethoxyphenyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 683351
2-(1,3-Benzodioxol-5-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 831631
2,5-Bis(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 684605
2,5-Bis(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazole
CID 781458
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-ethyl-N-(tetrahydrofuran-2-ylmethyl)propanamide
CID 16187593
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide
CID 24793106
1-(1-{3-[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]propanoyl}-3-piperidinyl)-1-propanone
CID 24817469
1-{3-[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]propanoyl}-3-propoxypiperidine
CID 24817470
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 24818897
2-(7-Methoxy-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 46949025
1,3,4-Oxadiazole, 2-(1,3-benzodioxol-5-yl)-5-(2,3,4-trimethoxyphenyl)-
CID 2844745
1,3,4-Oxadiazole, 2-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-
CID 3486942

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-methoxyphenyl)ethyl]propanamide?
The IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-methoxyphenyl)ethyl]propanamide (CID 24793057) is 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-methoxyphenyl)ethyl]propanamide is COc1cccc(CCNC(=O)CCc2nnc(-c3ccc4c(c3)OCO4)o2)c1.
What is the InChIKey of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-methoxyphenyl)ethyl]propanamide?
The InChIKey is GODLWSASOMPVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-26-16-4-2-3-14(11-16)9-10-22-19(25)7-8-20-23-24-21(29-20)15-5-6-17-18(12-15)28-13-27-17/h2-6,11-12H,7-10,13H2,1H3,(H,22,25).
What are the key properties of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-methoxyphenyl)ethyl]propanamide?
3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-methoxyphenyl)ethyl]propanamide has a molecular weight of 395.42 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 24793057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).