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

C18H15N3O4 — CID 83277971

IUPAC5-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1ccc(CNC(=O)c2noc(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C18H15N3O4/c1-11-2-4-12(5-3-11)9-19-17(22)16-20-18(25-21-16)13-6-7-14-15(8-13)24-10-23-14/h2-8H,9-10H2,1H3,(H,19,22)
InChIKeyDTKMMCYSMOTBNC-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.70
Rot. Bonds4

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

5-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 83277971) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID83277971
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1ccc(CNC(=O)c2noc(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C18H15N3O4/c1-11-2-4-12(5-3-11)9-19-17(22)16-20-18(25-21-16)13-6-7-14-15(8-13)24-10-23-14/h2-8H,9-10H2,1H3,(H,19,22)
InChIKeyDTKMMCYSMOTBNC-UHFFFAOYSA-N
XLogP2.70
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzodioxol-5-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 83272993
5-(1,3-benzodioxol-5-yl)-N-[(2-ethoxyphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 83273686
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 122175390
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093805
N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 9327338
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-methoxy-1-methyl-1,2,4-triazole-3-carboxamide
CID 157014661
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256217
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110410385
N-(1,3-benzodioxol-5-ylmethyl)-8-methyl-4H-chromeno[3,4-d][1,2]oxazole-3-carboxamide
CID 46273683
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 50828708
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methylphenyl)methyl]pyridazine-3-carboxamide
CID 109118589
5-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 15993268

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide (CID 83277971) is 5-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide is Cc1ccc(CNC(=O)c2noc(-c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is DTKMMCYSMOTBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-11-2-4-12(5-3-11)9-19-17(22)16-20-18(25-21-16)13-6-7-14-15(8-13)24-10-23-14/h2-8H,9-10H2,1H3,(H,19,22).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 337.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 83277971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).