(Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]prop-2-enamide

C23H21N3O3 — CID 162357362

IUPAC(Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]prop-2-enamide
SMILESCc1oncc1/C(O)=C(\C#N)C(=O)Nc1ccc(C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C23H21N3O3/c1-15-20(14-25-29-15)21(27)19(13-24)22(28)26-18-11-9-17(10-12-18)23(2,3)16-7-5-4-6-8-16/h4-12,14,27H,1-3H3,(H,26,28)/b21-19-
InChIKeyLBMJRNAEGALVJE-VZCXRCSSSA-N
MW387.44 g/mol
LogP4.74
Rot. Bonds5

About (Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]prop-2-enamide

(Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]prop-2-enamide (PubChem CID 162357362) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is (Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]prop-2-enamide
PubChem CID162357362
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name(Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]prop-2-enamide
SMILESCc1oncc1/C(O)=C(\C#N)C(=O)Nc1ccc(C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C23H21N3O3/c1-15-20(14-25-29-15)21(27)19(13-24)22(28)26-18-11-9-17(10-12-18)23(2,3)16-7-5-4-6-8-16/h4-12,14,27H,1-3H3,(H,26,28)/b21-19-
InChIKeyLBMJRNAEGALVJE-VZCXRCSSSA-N
XLogP4.74
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-acetamidophenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 162357345
(Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 162357460
2-[[(Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enoyl]amino]-N-phenylpyrimidine-5-carboxamide
CID 162357484
(Z)-2-cyano-3-hydroxy-N-[3-methoxy-4-(trifluoromethyl)phenyl]-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 162357428
(Z)-2-cyano-N-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]phenyl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 162357397
(Z)-N-(4-tert-butylphenyl)-2-cyano-3-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 110186748
(Z)-2-cyano-3-hydroxy-N-(5-methoxypyrimidin-2-yl)-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 162357323
2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 175828799
(Z)-N-(2-chloro-4-methylsulfonylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 162357307
N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide
CID 67933363
ethane;5-methyl-N-phenyl-1,2-oxazole-4-carboxamide;propane
CID 91575161
5-methyl-N-[4-(2-methylbutan-2-yl)phenyl]-1,2-oxazole-4-carboxamide
CID 19871639

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]prop-2-enamide (CID 162357362) is (Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]prop-2-enamide is Cc1oncc1/C(O)=C(\C#N)C(=O)Nc1ccc(C(C)(C)c2ccccc2)cc1.
What is the InChIKey of (Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]prop-2-enamide?
The InChIKey is LBMJRNAEGALVJE-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-15-20(14-25-29-15)21(27)19(13-24)22(28)26-18-11-9-17(10-12-18)23(2,3)16-7-5-4-6-8-16/h4-12,14,27H,1-3H3,(H,26,28)/b21-19-.
What are the key properties of (Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]prop-2-enamide?
(Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]prop-2-enamide has a molecular weight of 387.44 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 162357362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).