5-benzyl-N-butyl-1,3,4-oxadiazole-2-carboxamide

C14H17N3O2 — CID 110393174

IUPAC5-benzyl-N-butyl-1,3,4-oxadiazole-2-carboxamide
SMILESCCCCNC(=O)c1nnc(Cc2ccccc2)o1
InChIInChI=1S/C14H17N3O2/c1-2-3-9-15-13(18)14-17-16-12(19-14)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,15,18)
InChIKeyLUNCERWHOZKEBX-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.19
Rot. Bonds6

About 5-benzyl-N-butyl-1,3,4-oxadiazole-2-carboxamide

5-benzyl-N-butyl-1,3,4-oxadiazole-2-carboxamide (PubChem CID 110393174) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-benzyl-N-butyl-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-butyl-1,3,4-oxadiazole-2-carboxamide
PubChem CID110393174
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name5-benzyl-N-butyl-1,3,4-oxadiazole-2-carboxamide
SMILESCCCCNC(=O)c1nnc(Cc2ccccc2)o1
InChIInChI=1S/C14H17N3O2/c1-2-3-9-15-13(18)14-17-16-12(19-14)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,15,18)
InChIKeyLUNCERWHOZKEBX-UHFFFAOYSA-N
XLogP2.19
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-N-propyl-1,3,4-oxadiazole-2-carboxamide
CID 110393170
N-pentyl-5-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxamide
CID 110393441
N-[3-(dimethylamino)propyl]-5-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxamide
CID 110393382
5-benzyl-N-(2,6-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110393360
5-benzyl-N-[(2-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 110393203
N-(2-phenylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 22431653
N-(2-methoxyethyl)-5-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxamide
CID 110393376
5-benzyl-N-(1-phenylethyl)-1,3,4-oxadiazole-2-carboxamide
CID 110393199
5-[(2-methoxyphenyl)methyl]-N-propyl-1,3,4-oxadiazole-2-carboxamide
CID 22520113
5-benzyl-N-(2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110393297
5-[(3,4-dimethoxyphenyl)methyl]-N-(3-methoxypropyl)-1,3,4-oxadiazole-2-carboxamide
CID 22520128
N,5-bis[(4-methylphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 22432031

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-butyl-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-benzyl-N-butyl-1,3,4-oxadiazole-2-carboxamide (CID 110393174) is 5-benzyl-N-butyl-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-benzyl-N-butyl-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-benzyl-N-butyl-1,3,4-oxadiazole-2-carboxamide is CCCCNC(=O)c1nnc(Cc2ccccc2)o1.
What is the InChIKey of 5-benzyl-N-butyl-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is LUNCERWHOZKEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-2-3-9-15-13(18)14-17-16-12(19-14)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,15,18).
What are the key properties of 5-benzyl-N-butyl-1,3,4-oxadiazole-2-carboxamide?
5-benzyl-N-butyl-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 259.31 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-butyl-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 110393174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).