2-acetamidoethyl-[3-[2-[3,5-dicyano-4-(4-cyanophenyl)-5-isocyanopenta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]propyl]-dimethylazanium

C37H34N7O2+ — CID 72621138

IUPAC2-acetamidoethyl-[3-[2-[3,5-dicyano-4-(4-cyanophenyl)-5-isocyanopenta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]propyl]-dimethylazanium
SMILES[C-]#[N+]C(C#N)=C(C(C#N)=CC=C1Oc2ccc(-c3ccccc3)cc2N1CCC[N+](C)(C)CCNC(C)=O)c1ccc(C#N)cc1
InChIInChI=1S/C37H33N7O2/c1-27(45)42-19-22-44(3,4)21-8-20-43-34-23-31(29-9-6-5-7-10-29)15-17-35(34)46-36(43)18-16-32(25-39)37(33(26-40)41-2)30-13-11-28(24-38)12-14-30/h5-7,9-18,23H,8,19-22H2,1,3-4H3/p+1
InChIKeyPJUJUNAOZINJFX-UHFFFAOYSA-O
MW608.73 g/mol
LogP6.17
Rot. Bonds11

About 2-acetamidoethyl-[3-[2-[3,5-dicyano-4-(4-cyanophenyl)-5-isocyanopenta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]propyl]-dimethylazanium

2-acetamidoethyl-[3-[2-[3,5-dicyano-4-(4-cyanophenyl)-5-isocyanopenta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]propyl]-dimethylazanium (PubChem CID 72621138) has the molecular formula C37H34N7O2+ and a molecular weight of 608.73 g/mol. Its IUPAC name is 2-acetamidoethyl-[3-[2-[3,5-dicyano-4-(4-cyanophenyl)-5-isocyanopenta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]propyl]-dimethylazanium.

Molecular Properties

Compound Name2-acetamidoethyl-[3-[2-[3,5-dicyano-4-(4-cyanophenyl)-5-isocyanopenta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]propyl]-dimethylazanium
PubChem CID72621138
Molecular FormulaC37H34N7O2+
Molecular Weight608.73 g/mol
Exact Mass608.28
IUPAC Name2-acetamidoethyl-[3-[2-[3,5-dicyano-4-(4-cyanophenyl)-5-isocyanopenta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]propyl]-dimethylazanium
SMILES[C-]#[N+]C(C#N)=C(C(C#N)=CC=C1Oc2ccc(-c3ccccc3)cc2N1CCC[N+](C)(C)CCNC(C)=O)c1ccc(C#N)cc1
InChIInChI=1S/C37H33N7O2/c1-27(45)42-19-22-44(3,4)21-8-20-43-34-23-31(29-9-6-5-7-10-29)15-17-35(34)46-36(43)18-16-32(25-39)37(33(26-40)41-2)30-13-11-28(24-38)12-14-30/h5-7,9-18,23H,8,19-22H2,1,3-4H3/p+1
InChIKeyPJUJUNAOZINJFX-UHFFFAOYSA-O
XLogP6.17
TPSA117.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Brensocatib
CID 118253852
2-[5-(3-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-N-phenylacetamide
CID 70689088
3-[2-(Methylphenylamino)-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]benzoxazole-2(3H)-one
CID 70693298
2-[5-(4-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-N-phenylacetamide
CID 70695397
N-methyl-2-[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-3-yl]-N-phenylacetamide
CID 70697418
2-(2-oxo-5-phenyl-1,3-benzoxazol-3-yl)-N,N-dipropylacetamide
CID 11198965
US11667615, Example 10
CID 118253883
N-(2-methoxy-5-methylphenyl)-2-[[(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 4963872
N-benzyl-N-methyl-2-(2-oxo-5-phenyl-1,3-benzoxazol-3-yl)acetamide
CID 70682773
N-[3-[(dimethylamino)methyl]phenyl]-N-methyl-2-(2-oxo-5-phenyl-1,3-benzoxazol-3-yl)acetamide
CID 70682774
N-[2-[(dimethylamino)methyl]phenyl]-N-methyl-2-(2-oxo-5-phenyl-1,3-benzoxazol-3-yl)acetamide
CID 70684860
N-methyl-2-(2-oxo-5-phenyl-1,3-benzoxazol-3-yl)-N-phenylacetamide
CID 70689086

Frequently Asked Questions

What is the IUPAC name of 2-acetamidoethyl-[3-[2-[3,5-dicyano-4-(4-cyanophenyl)-5-isocyanopenta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]propyl]-dimethylazanium?
The IUPAC name of 2-acetamidoethyl-[3-[2-[3,5-dicyano-4-(4-cyanophenyl)-5-isocyanopenta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]propyl]-dimethylazanium (CID 72621138) is 2-acetamidoethyl-[3-[2-[3,5-dicyano-4-(4-cyanophenyl)-5-isocyanopenta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]propyl]-dimethylazanium.
What is the SMILES notation for 2-acetamidoethyl-[3-[2-[3,5-dicyano-4-(4-cyanophenyl)-5-isocyanopenta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]propyl]-dimethylazanium?
The canonical SMILES for 2-acetamidoethyl-[3-[2-[3,5-dicyano-4-(4-cyanophenyl)-5-isocyanopenta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]propyl]-dimethylazanium is [C-]#[N+]C(C#N)=C(C(C#N)=CC=C1Oc2ccc(-c3ccccc3)cc2N1CCC[N+](C)(C)CCNC(C)=O)c1ccc(C#N)cc1.
What is the InChIKey of 2-acetamidoethyl-[3-[2-[3,5-dicyano-4-(4-cyanophenyl)-5-isocyanopenta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]propyl]-dimethylazanium?
The InChIKey is PJUJUNAOZINJFX-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H33N7O2/c1-27(45)42-19-22-44(3,4)21-8-20-43-34-23-31(29-9-6-5-7-10-29)15-17-35(34)46-36(43)18-16-32(25-39)37(33(26-40)41-2)30-13-11-28(24-38)12-14-30/h5-7,9-18,23H,8,19-22H2,1,3-4H3/p+1.
What are the key properties of 2-acetamidoethyl-[3-[2-[3,5-dicyano-4-(4-cyanophenyl)-5-isocyanopenta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]propyl]-dimethylazanium?
2-acetamidoethyl-[3-[2-[3,5-dicyano-4-(4-cyanophenyl)-5-isocyanopenta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]propyl]-dimethylazanium has a molecular weight of 608.73 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethyl-[3-[2-[3,5-dicyano-4-(4-cyanophenyl)-5-isocyanopenta-2,4-dienylidene]-5-phenyl-1,3-benzoxazol-3-yl]propyl]-dimethylazanium is sourced from PubChem (CID 72621138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).