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

C21H20ClN3O4 — CID 24794313

IUPAC3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2-chlorophenyl)ethyl]propanamide
SMILESO=C(CCc1nnc(Cc2ccc3c(c2)OCO3)o1)NCCc1ccccc1Cl
InChIInChI=1S/C21H20ClN3O4/c22-16-4-2-1-3-15(16)9-10-23-19(26)7-8-20-24-25-21(29-20)12-14-5-6-17-18(11-14)28-13-27-17/h1-6,11H,7-10,12-13H2,(H,23,26)
InChIKeyPBAZJTPKFYHKPR-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.33
Rot. Bonds8

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

3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2-chlorophenyl)ethyl]propanamide (PubChem CID 24794313) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2-chlorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2-chlorophenyl)ethyl]propanamide
PubChem CID24794313
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2-chlorophenyl)ethyl]propanamide
SMILESO=C(CCc1nnc(Cc2ccc3c(c2)OCO3)o1)NCCc1ccccc1Cl
InChIInChI=1S/C21H20ClN3O4/c22-16-4-2-1-3-15(16)9-10-23-19(26)7-8-20-24-25-21(29-20)12-14-5-6-17-18(11-14)28-13-27-17/h1-6,11H,7-10,12-13H2,(H,23,26)
InChIKeyPBAZJTPKFYHKPR-UHFFFAOYSA-N
XLogP3.33
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2-chlorophenyl)ethyl]propanamide?
The IUPAC name of 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2-chlorophenyl)ethyl]propanamide (CID 24794313) is 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2-chlorophenyl)ethyl]propanamide.
What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2-chlorophenyl)ethyl]propanamide?
The canonical SMILES for 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2-chlorophenyl)ethyl]propanamide is O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)o1)NCCc1ccccc1Cl.
What is the InChIKey of 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2-chlorophenyl)ethyl]propanamide?
The InChIKey is PBAZJTPKFYHKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c22-16-4-2-1-3-15(16)9-10-23-19(26)7-8-20-24-25-21(29-20)12-14-5-6-17-18(11-14)28-13-27-17/h1-6,11H,7-10,12-13H2,(H,23,26).
What are the key properties of 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2-chlorophenyl)ethyl]propanamide?
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2-chlorophenyl)ethyl]propanamide has a molecular weight of 413.86 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2-chlorophenyl)ethyl]propanamide is sourced from PubChem (CID 24794313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).