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

C17H13N3O4 — CID 2231244

IUPACN-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1nc(-c2ccccc2)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H13N3O4/c21-17(12-6-7-13-14(8-12)23-10-22-13)18-9-15-19-16(20-24-15)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,21)
InChIKeyUKWKILACILVEMA-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.40
Rot. Bonds4

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

N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 2231244) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID2231244
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC NameN-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1nc(-c2ccccc2)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H13N3O4/c21-17(12-6-7-13-14(8-12)23-10-22-13)18-9-15-19-16(20-24-15)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,21)
InChIKeyUKWKILACILVEMA-UHFFFAOYSA-N
XLogP2.40
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 53277941
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 83290011
N-tert-butyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 6485271
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50764346
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxybenzamide
CID 42797734
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]naphthalene-2-carboxamide
CID 8836688
2,4,5-trimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 100711700
N-(1,3-benzodioxol-5-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50828830
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 50828708
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 43028314
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110284922
N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 5303571

Frequently Asked Questions

What is the IUPAC name of N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 2231244) is N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide is O=C(NCc1nc(-c2ccccc2)no1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is UKWKILACILVEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c21-17(12-6-7-13-14(8-12)23-10-22-13)18-9-15-19-16(20-24-15)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,21).
What are the key properties of N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 323.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2231244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).