2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide

C18H19N3O2 — CID 59086474

IUPAC2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide
SMILESC=CC(C=C)CNC(=O)CC1CC(c2ccc(C#N)cc2)=NO1
InChIInChI=1S/C18H19N3O2/c1-3-13(4-2)12-20-18(22)10-16-9-17(21-23-16)15-7-5-14(11-19)6-8-15/h3-8,13,16H,1-2,9-10,12H2,(H,20,22)
InChIKeyBRKCXXRJDCQESN-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.55
Rot. Bonds7

About 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide

2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide (PubChem CID 59086474) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide
PubChem CID59086474
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide
SMILESC=CC(C=C)CNC(=O)CC1CC(c2ccc(C#N)cc2)=NO1
InChIInChI=1S/C18H19N3O2/c1-3-13(4-2)12-20-18(22)10-16-9-17(21-23-16)15-7-5-14(11-19)6-8-15/h3-8,13,16H,1-2,9-10,12H2,(H,20,22)
InChIKeyBRKCXXRJDCQESN-UHFFFAOYSA-N
XLogP2.55
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide
CID 59086473
S-propyl 2-[(5R)-3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanethioate
CID 100949116
2-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide
CID 135723112
2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-methyl-3-oxobutyl)acetamide
CID 20662942
1-[(4-cyanophenyl)methyl]-3-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 100741697
4-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 71562092
N-benzyl-2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamide
CID 135973055
(2R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-thiophen-2-ylpropanoic acid
CID 135836163
[(Z)-[[4-[5-[2-[(2-acetamido-3-oxobutyl)amino]-2-oxoethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-aminomethylidene]amino] acetate;N-(2-acetamido-3-oxobutyl)-2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamide;N-(2-acetamido-3-oxobutyl)-2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamide;N-(2-acetamido-3-oxobutyl)-2-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetamide;N-(2-acetamido-3-oxobutyl)-2-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetamide
CID 172972515
[(E)-[amino-[4-[5-[2-[(2-methyl-3-oxobutyl)amino]-2-oxoethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methylidene]amino] acetate
CID 91238871
methyl (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
CID 10527308
2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide
CID 89395445

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide?
The IUPAC name of 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide (CID 59086474) is 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide.
What is the SMILES notation for 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide?
The canonical SMILES for 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide is C=CC(C=C)CNC(=O)CC1CC(c2ccc(C#N)cc2)=NO1.
What is the InChIKey of 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide?
The InChIKey is BRKCXXRJDCQESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-3-13(4-2)12-20-18(22)10-16-9-17(21-23-16)15-7-5-14(11-19)6-8-15/h3-8,13,16H,1-2,9-10,12H2,(H,20,22).
What are the key properties of 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide?
2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide has a molecular weight of 309.37 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide is sourced from PubChem (CID 59086474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).