5-[2-[acetyl(methyl)amino]ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-1,2-oxazole-4-carboxamide

C25H28Cl2N4O3 — CID 11677781

IUPAC5-[2-[acetyl(methyl)amino]ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-1,2-oxazole-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCN(C)C(C)=O)cc1
InChIInChI=1S/C25H28Cl2N4O3/c1-5-31(6-2)18-12-10-17(11-13-18)28-25(33)23-21(14-15-30(4)16(3)32)34-29-24(23)22-19(26)8-7-9-20(22)27/h7-13H,5-6,14-15H2,1-4H3,(H,28,33)
InChIKeyNKVCCDDWTPMTEH-UHFFFAOYSA-N
MW503.43 g/mol
LogP5.77
Rot. Bonds9

About 5-[2-[acetyl(methyl)amino]ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-1,2-oxazole-4-carboxamide

5-[2-[acetyl(methyl)amino]ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-1,2-oxazole-4-carboxamide (PubChem CID 11677781) has the molecular formula C25H28Cl2N4O3 and a molecular weight of 503.43 g/mol. Its IUPAC name is 5-[2-[acetyl(methyl)amino]ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[2-[acetyl(methyl)amino]ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-1,2-oxazole-4-carboxamide
PubChem CID11677781
Molecular FormulaC25H28Cl2N4O3
Molecular Weight503.43 g/mol
Exact Mass502.15
IUPAC Name5-[2-[acetyl(methyl)amino]ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-1,2-oxazole-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCN(C)C(C)=O)cc1
InChIInChI=1S/C25H28Cl2N4O3/c1-5-31(6-2)18-12-10-17(11-13-18)28-25(33)23-21(14-15-30(4)16(3)32)34-29-24(23)22-19(26)8-7-9-20(22)27/h7-13H,5-6,14-15H2,1-4H3,(H,28,33)
InChIKeyNKVCCDDWTPMTEH-UHFFFAOYSA-N
XLogP5.77
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.43
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[acetyl(methyl)amino]ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 5-[2-[acetyl(methyl)amino]ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-1,2-oxazole-4-carboxamide (CID 11677781) is 5-[2-[acetyl(methyl)amino]ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 5-[2-[acetyl(methyl)amino]ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 5-[2-[acetyl(methyl)amino]ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-1,2-oxazole-4-carboxamide is CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCN(C)C(C)=O)cc1.
What is the InChIKey of 5-[2-[acetyl(methyl)amino]ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-1,2-oxazole-4-carboxamide?
The InChIKey is NKVCCDDWTPMTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4O3/c1-5-31(6-2)18-12-10-17(11-13-18)28-25(33)23-21(14-15-30(4)16(3)32)34-29-24(23)22-19(26)8-7-9-20(22)27/h7-13H,5-6,14-15H2,1-4H3,(H,28,33).
What are the key properties of 5-[2-[acetyl(methyl)amino]ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-1,2-oxazole-4-carboxamide?
5-[2-[acetyl(methyl)amino]ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-1,2-oxazole-4-carboxamide has a molecular weight of 503.43 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[acetyl(methyl)amino]ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 11677781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).