3-phenyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide

C21H21N3O2 — CID 74907270

IUPAC3-phenyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide
SMILESCC(C)c1ccc(Cc2nnc(NC(=O)C=Cc3ccccc3)o2)cc1
InChIInChI=1S/C21H21N3O2/c1-15(2)18-11-8-17(9-12-18)14-20-23-24-21(26-20)22-19(25)13-10-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,22,24,25)
InChIKeyVLVDETDJWNJPHD-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.44
Rot. Bonds6

About 3-phenyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide

3-phenyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide (PubChem CID 74907270) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-phenyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-phenyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide
PubChem CID74907270
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name3-phenyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide
SMILESCC(C)c1ccc(Cc2nnc(NC(=O)C=Cc3ccccc3)o2)cc1
InChIInChI=1S/C21H21N3O2/c1-15(2)18-11-8-17(9-12-18)14-20-23-24-21(26-20)22-19(25)13-10-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,22,24,25)
InChIKeyVLVDETDJWNJPHD-UHFFFAOYSA-N
XLogP4.44
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-phenylprop-2-enamide
CID 16917343
(E)-3-phenyl-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 44921575
N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 73340011
(E)-3-(2-chlorophenyl)-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 43975112
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 74908813
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 73340027
2-(4-methylsulfonylphenyl)-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43973588
N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-phenylprop-2-enamide
CID 71962543
3-(2-chlorophenyl)-5-methyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1,2-oxazole-4-carboxamide
CID 43973430
4-(4-methylphenyl)sulfanyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
CID 43973570
(E)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 54858944
3-oxo-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzo[f]chromene-2-carboxamide
CID 43973484

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-phenyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide (CID 74907270) is 3-phenyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-phenyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-phenyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide is CC(C)c1ccc(Cc2nnc(NC(=O)C=Cc3ccccc3)o2)cc1.
What is the InChIKey of 3-phenyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The InChIKey is VLVDETDJWNJPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-15(2)18-11-8-17(9-12-18)14-20-23-24-21(26-20)22-19(25)13-10-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,22,24,25).
What are the key properties of 3-phenyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide?
3-phenyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide has a molecular weight of 347.42 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 74907270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).