5-tert-butyl-N-[[2-methyl-4-[(3E)-3-methylhexa-1,3-dien-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C22H29N3O2 — CID 166117471

IUPAC5-tert-butyl-N-[[2-methyl-4-[(3E)-3-methylhexa-1,3-dien-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESC=C(/C(C)=C/CC)c1ccc(CNC(=O)c2noc(C(C)(C)C)n2)c(C)c1
InChIInChI=1S/C22H29N3O2/c1-8-9-14(2)16(4)17-10-11-18(15(3)12-17)13-23-20(26)19-24-21(27-25-19)22(5,6)7/h9-12H,4,8,13H2,1-3,5-7H3,(H,23,26)/b14-9+
InChIKeyBJQBFIISXYOGIY-NTEUORMPSA-N
MW367.49 g/mol
LogP4.98
Rot. Bonds6

About 5-tert-butyl-N-[[2-methyl-4-[(3E)-3-methylhexa-1,3-dien-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[2-methyl-4-[(3E)-3-methylhexa-1,3-dien-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166117471) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 5-tert-butyl-N-[[2-methyl-4-[(3E)-3-methylhexa-1,3-dien-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[2-methyl-4-[(3E)-3-methylhexa-1,3-dien-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID166117471
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name5-tert-butyl-N-[[2-methyl-4-[(3E)-3-methylhexa-1,3-dien-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESC=C(/C(C)=C/CC)c1ccc(CNC(=O)c2noc(C(C)(C)C)n2)c(C)c1
InChIInChI=1S/C22H29N3O2/c1-8-9-14(2)16(4)17-10-11-18(15(3)12-17)13-23-20(26)19-24-21(27-25-19)22(5,6)7/h9-12H,4,8,13H2,1-3,5-7H3,(H,23,26)/b14-9+
InChIKeyBJQBFIISXYOGIY-NTEUORMPSA-N
XLogP4.98
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-N-[[2-methyl-4-[(3E)-3-methylhexa-1,3-dien-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[2-methyl-4-[(3E)-3-methylhexa-1,3-dien-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[2-methyl-4-[(3E)-3-methylhexa-1,3-dien-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 166117471) is 5-tert-butyl-N-[[2-methyl-4-[(3E)-3-methylhexa-1,3-dien-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[2-methyl-4-[(3E)-3-methylhexa-1,3-dien-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[2-methyl-4-[(3E)-3-methylhexa-1,3-dien-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is C=C(/C(C)=C/CC)c1ccc(CNC(=O)c2noc(C(C)(C)C)n2)c(C)c1.
What is the InChIKey of 5-tert-butyl-N-[[2-methyl-4-[(3E)-3-methylhexa-1,3-dien-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is BJQBFIISXYOGIY-NTEUORMPSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-8-9-14(2)16(4)17-10-11-18(15(3)12-17)13-23-20(26)19-24-21(27-25-19)22(5,6)7/h9-12H,4,8,13H2,1-3,5-7H3,(H,23,26)/b14-9+.
What are the key properties of 5-tert-butyl-N-[[2-methyl-4-[(3E)-3-methylhexa-1,3-dien-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[[2-methyl-4-[(3E)-3-methylhexa-1,3-dien-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 367.49 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[2-methyl-4-[(3E)-3-methylhexa-1,3-dien-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166117471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).