N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

C19H14N4O6 — CID 53130439

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2c(=O)oc3ccccc32)no1
InChIInChI=1S/C19H14N4O6/c24-17(20-8-11-5-6-14-15(7-11)27-10-26-14)18-21-16(22-29-18)9-23-12-3-1-2-4-13(12)28-19(23)25/h1-7H,8-10H2,(H,20,24)
InChIKeyLLYLDIIHTIUCLZ-UHFFFAOYSA-N
MW394.34 g/mol
LogP1.68
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53130439) has the molecular formula C19H14N4O6 and a molecular weight of 394.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID53130439
Molecular FormulaC19H14N4O6
Molecular Weight394.34 g/mol
Exact Mass394.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2c(=O)oc3ccccc32)no1
InChIInChI=1S/C19H14N4O6/c24-17(20-8-11-5-6-14-15(7-11)27-10-26-14)18-21-16(22-29-18)9-23-12-3-1-2-4-13(12)28-19(23)25/h1-7H,8-10H2,(H,20,24)
InChIKeyLLYLDIIHTIUCLZ-UHFFFAOYSA-N
XLogP1.68
TPSA121.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-methylcyclohexyl)-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53130451
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea
CID 24637381
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51195650
3-[(2-acetamidophenoxy)methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 45492031
N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide
CID 775794
3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide
CID 95092424
N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 46324664
N-(1,3-benzodioxol-5-ylmethyl)-4H-chromeno[3,4-d][1,2]oxazole-3-carboxamide
CID 46271776
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,4-dimethylphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 50818760
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,5-dichlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 46376633
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 715476
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 53130439) is N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2c(=O)oc3ccccc32)no1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is LLYLDIIHTIUCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O6/c24-17(20-8-11-5-6-14-15(7-11)27-10-26-14)18-21-16(22-29-18)9-23-12-3-1-2-4-13(12)28-19(23)25/h1-7H,8-10H2,(H,20,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 394.34 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53130439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).