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

C20H19N3O4 — CID 3237424

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc(-c2noc(CCC(=O)NCc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C20H19N3O4/c1-13-2-5-15(6-3-13)20-22-19(27-23-20)9-8-18(24)21-11-14-4-7-16-17(10-14)26-12-25-16/h2-7,10H,8-9,11-12H2,1H3,(H,21,24)
InChIKeyPVAPLESHFUIKFB-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.02
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 3237424) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID3237424
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc(-c2noc(CCC(=O)NCc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C20H19N3O4/c1-13-2-5-15(6-3-13)20-22-19(27-23-20)9-8-18(24)21-11-14-4-7-16-17(10-14)26-12-25-16/h2-7,10H,8-9,11-12H2,1H3,(H,21,24)
InChIKeyPVAPLESHFUIKFB-UHFFFAOYSA-N
XLogP3.02
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 3237424) is N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is Cc1ccc(-c2noc(CCC(=O)NCc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is PVAPLESHFUIKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-13-2-5-15(6-3-13)20-22-19(27-23-20)9-8-18(24)21-11-14-4-7-16-17(10-14)26-12-25-16/h2-7,10H,8-9,11-12H2,1H3,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 365.39 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 3237424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).