N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide

C21H21N3O4 — CID 2236868

IUPACN-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
SMILESCc1cccc(-c2noc(CN(C(=O)c3ccc4c(c3)OCO4)C(C)C)n2)c1
InChIInChI=1S/C21H21N3O4/c1-13(2)24(21(25)16-7-8-17-18(10-16)27-12-26-17)11-19-22-20(23-28-19)15-6-4-5-14(3)9-15/h4-10,13H,11-12H2,1-3H3
InChIKeyARVYISZBJVSKOI-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.82
Rot. Bonds5

About N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide

N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide (PubChem CID 2236868) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
PubChem CID2236868
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
SMILESCc1cccc(-c2noc(CN(C(=O)c3ccc4c(c3)OCO4)C(C)C)n2)c1
InChIInChI=1S/C21H21N3O4/c1-13(2)24(21(25)16-7-8-17-18(10-16)27-12-26-17)11-19-22-20(23-28-19)15-6-4-5-14(3)9-15/h4-10,13H,11-12H2,1-3H3
InChIKeyARVYISZBJVSKOI-UHFFFAOYSA-N
XLogP3.82
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide (CID 2236868) is N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide is Cc1cccc(-c2noc(CN(C(=O)c3ccc4c(c3)OCO4)C(C)C)n2)c1.
What is the InChIKey of N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide?
The InChIKey is ARVYISZBJVSKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13(2)24(21(25)16-7-8-17-18(10-16)27-12-26-17)11-19-22-20(23-28-19)15-6-4-5-14(3)9-15/h4-10,13H,11-12H2,1-3H3.
What are the key properties of N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide?
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2236868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).