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

C17H13N3O4 — CID 110643698

IUPACN-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1noc(-c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)n1
InChIInChI=1S/C17H13N3O4/c1-10-18-17(24-20-10)12-3-2-4-13(7-12)19-16(21)11-5-6-14-15(8-11)23-9-22-14/h2-8H,9H2,1H3,(H,19,21)
InChIKeyXTCZLQIRSPDDPN-UHFFFAOYSA-N
MW323.31 g/mol
LogP3.03
Rot. Bonds3

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

N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 110643698) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID110643698
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC NameN-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1noc(-c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)n1
InChIInChI=1S/C17H13N3O4/c1-10-18-17(24-20-10)12-3-2-4-13(7-12)19-16(21)11-5-6-14-15(8-11)23-9-22-14/h2-8H,9H2,1H3,(H,19,21)
InChIKeyXTCZLQIRSPDDPN-UHFFFAOYSA-N
XLogP3.03
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyridine-4-carboxamide
CID 110643697
N-[3-[3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 53130602
3,4-dimethoxy-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]benzamide
CID 46266966
N-(1,3-benzodioxol-5-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50828830
N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 3912982
3-methoxy-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]benzamide
CID 46266964
N-[3-(3-chlorophenyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 141145423
N-[3-(methylcarbamoylamino)phenyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 33439699
N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 969062
N-[3-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 7151281
N-[3-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42764774
N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 647324

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 110643698) is N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-benzodioxole-5-carboxamide is Cc1noc(-c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)n1.
What is the InChIKey of N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XTCZLQIRSPDDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-10-18-17(24-20-10)12-3-2-4-13(7-12)19-16(21)11-5-6-14-15(8-11)23-9-22-14/h2-8H,9H2,1H3,(H,19,21).
What are the key properties of N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 323.31 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 110643698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).