3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide

C22H23Cl2N3O2 — CID 11517629

IUPAC3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c(C)c1
InChIInChI=1S/C22H23Cl2N3O2/c1-5-27(6-2)15-10-11-18(13(3)12-15)25-22(28)19-14(4)29-26-21(19)20-16(23)8-7-9-17(20)24/h7-12H,5-6H2,1-4H3,(H,25,28)
InChIKeySISZKKJQBDYWFW-UHFFFAOYSA-N
MW432.35 g/mol
LogP6.36
Rot. Bonds6

About 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 11517629) has the molecular formula C22H23Cl2N3O2 and a molecular weight of 432.35 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID11517629
Molecular FormulaC22H23Cl2N3O2
Molecular Weight432.35 g/mol
Exact Mass431.12
IUPAC Name3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c(C)c1
InChIInChI=1S/C22H23Cl2N3O2/c1-5-27(6-2)15-10-11-18(13(3)12-15)25-22(28)19-14(4)29-26-21(19)20-16(23)8-7-9-17(20)24/h7-12H,5-6H2,1-4H3,(H,25,28)
InChIKeySISZKKJQBDYWFW-UHFFFAOYSA-N
XLogP6.36
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Nucleozin
CID 2863945
3-(2-Chlorophenyl)-5-methylisoxazol-4-yl 4-methylpiperazinyl ketone
CID 798832
[3-(2-Chloro-phenyl)-5-methyl-isoxazol-4-yl]-piperidin-1-yl-methanone
CID 700029
[3-(2,6-Dichloro-phenyl)-5-methyl-isoxazol-4-yl]-piperidin-1-yl-methanone
CID 743794
1-{[3-(2,6-Dichlorophenyl)-5-methylisoxazol-4-yl]carbonyl}indoline
CID 1160933
3-(2-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1221269
3-(2-chloro-6-fluorophenyl)-N-(2-iodophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1343287
3-(2-chlorophenyl)-N-cycloheptyl-5-methyl-1,2-oxazole-4-carboxamide
CID 707574
3-(2-chlorophenyl)-5-methyl-N-[4-(propan-2-yl)phenyl]-1,2-oxazole-4-carboxamide
CID 1241573
N-[4-(butylsulfamoyl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2186453
Azepan-1-yl-[3-(2-chloro-phenyl)-5-methyl-isoxazol-4-yl]-methanone
CID 717954
N-(2-fluoro-5-methylphenyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 975481

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 11517629) is 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide is CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c(C)c1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is SISZKKJQBDYWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2/c1-5-27(6-2)15-10-11-18(13(3)12-15)25-22(28)19-14(4)29-26-21(19)20-16(23)8-7-9-17(20)24/h7-12H,5-6H2,1-4H3,(H,25,28).
What are the key properties of 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 432.35 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 11517629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).