N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-ethynyl-3-methylbenzamide

C17H13N3O2 — CID 166387692

IUPACN-(2,1,3-benzoxadiazol-5-ylmethyl)-4-ethynyl-3-methylbenzamide
SMILESC#Cc1ccc(C(=O)NCc2ccc3nonc3c2)cc1C
InChIInChI=1S/C17H13N3O2/c1-3-13-5-6-14(8-11(13)2)17(21)18-10-12-4-7-15-16(9-12)20-22-19-15/h1,4-9H,10H2,2H3,(H,18,21)
InChIKeyJGSRSIINZZGXOH-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.44
Rot. Bonds3

About N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-ethynyl-3-methylbenzamide

N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-ethynyl-3-methylbenzamide (PubChem CID 166387692) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-ethynyl-3-methylbenzamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-4-ethynyl-3-methylbenzamide
PubChem CID166387692
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-4-ethynyl-3-methylbenzamide
SMILESC#Cc1ccc(C(=O)NCc2ccc3nonc3c2)cc1C
InChIInChI=1S/C17H13N3O2/c1-3-13-5-6-14(8-11(13)2)17(21)18-10-12-4-7-15-16(9-12)20-22-19-15/h1,4-9H,10H2,2H3,(H,18,21)
InChIKeyJGSRSIINZZGXOH-UHFFFAOYSA-N
XLogP2.44
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-methyl-1-propylpyrazole-4-carboxamide
CID 72855300
4-[2-[6-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-1-methyl-2,4-dioxoquinazolin-3-yl]ethyl]benzoic acid
CID 174458249
2,1,3-benzoxadiazole-5-carbohydrazide
CID 2735455
N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide
CID 72890538
N-[4-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)-2-oxoethyl]phenyl]butanamide
CID 46990871
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-3-(pyridin-3-ylmethylamino)benzamide
CID 50979648
N-[(3,4-dihydroxyphenyl)methyl]-2-methylquinoline-6-carboxamide
CID 86783878
N-[(4-fluorophenyl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 4253499
4-cyano-3-methylbenzoic acid;4-cyano-3-methyl-N-(trimethylsilylmethyl)benzamide
CID 158540705
4-(4-hydroxybut-1-ynyl)-3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406653
N-[(3-ethynylphenyl)methyl]quinoline-6-carboxamide
CID 59192286

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-ethynyl-3-methylbenzamide?
The IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-ethynyl-3-methylbenzamide (CID 166387692) is N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-ethynyl-3-methylbenzamide.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-ethynyl-3-methylbenzamide?
The canonical SMILES for N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-ethynyl-3-methylbenzamide is C#Cc1ccc(C(=O)NCc2ccc3nonc3c2)cc1C.
What is the InChIKey of N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-ethynyl-3-methylbenzamide?
The InChIKey is JGSRSIINZZGXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-3-13-5-6-14(8-11(13)2)17(21)18-10-12-4-7-15-16(9-12)20-22-19-15/h1,4-9H,10H2,2H3,(H,18,21).
What are the key properties of N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-ethynyl-3-methylbenzamide?
N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-ethynyl-3-methylbenzamide has a molecular weight of 291.31 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-ethynyl-3-methylbenzamide is sourced from PubChem (CID 166387692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).