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

C20H18ClN3O4 — CID 18117951

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESO=C(CCc1nc(-c2ccc(Cl)cc2)no1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18ClN3O4/c21-15-4-2-14(3-5-15)20-23-19(28-24-20)8-7-18(25)22-10-9-13-1-6-16-17(11-13)27-12-26-16/h1-6,11H,7-10,12H2,(H,22,25)
InChIKeyCIVVDMDKYBJJAT-UHFFFAOYSA-N
MW399.83 g/mol
LogP3.41
Rot. Bonds7

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

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 18117951) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID18117951
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESO=C(CCc1nc(-c2ccc(Cl)cc2)no1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18ClN3O4/c21-15-4-2-14(3-5-15)20-23-19(28-24-20)8-7-18(25)22-10-9-13-1-6-16-17(11-13)27-12-26-16/h1-6,11H,7-10,12H2,(H,22,25)
InChIKeyCIVVDMDKYBJJAT-UHFFFAOYSA-N
XLogP3.41
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18117971
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18117961
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 9270126
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 17440928
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111612145
3-(1,3-benzodioxol-5-yl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 110632199
3-(1,3-benzodioxol-5-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 53277941
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(ethylamino)ethyl]propanamide
CID 119505234
N-[2-(3-chlorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 27838881
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(dimethylamino)propyl]propanamide
CID 110330836
N-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-chlorobenzamide
CID 18159580
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46358243

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 18117951) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide is O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is CIVVDMDKYBJJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c21-15-4-2-14(3-5-15)20-23-19(28-24-20)8-7-18(25)22-10-9-13-1-6-16-17(11-13)27-12-26-16/h1-6,11H,7-10,12H2,(H,22,25).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 399.83 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 18117951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).