3-(2-chloro-6-fluorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide

C21H21ClFN3O2 — CID 2811851

IUPAC3-(2-chloro-6-fluorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1
InChIInChI=1S/C21H21ClFN3O2/c1-4-26(5-2)15-11-9-14(10-12-15)24-21(27)18-13(3)28-25-20(18)19-16(22)7-6-8-17(19)23/h6-12H,4-5H2,1-3H3,(H,24,27)
InChIKeyIPRDVEKBYOUGMS-UHFFFAOYSA-N
MW401.87 g/mol
LogP5.54
Rot. Bonds6

About 3-(2-chloro-6-fluorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chloro-6-fluorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 2811851) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID2811851
Molecular FormulaC21H21ClFN3O2
Molecular Weight401.87 g/mol
Exact Mass401.13
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1
InChIInChI=1S/C21H21ClFN3O2/c1-4-26(5-2)15-11-9-14(10-12-15)24-21(27)18-13(3)28-25-20(18)19-16(22)7-6-8-17(19)23/h6-12H,4-5H2,1-3H3,(H,24,27)
InChIKeyIPRDVEKBYOUGMS-UHFFFAOYSA-N
XLogP5.54
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.87
LogP ≤ 55.54
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

3-(2-chloro-6-fluorophenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 34546564
3-(2-chloro-6-fluorophenyl)-N-[3-(diethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 31365657
3-(2-chloro-6-fluorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 38809408
3-(2-chloro-6-fluorophenyl)-5-methyl-N-[4-(tetrazol-1-yl)phenyl]-1,2-oxazole-4-carboxamide
CID 9450875
3-(2,6-dichlorophenyl)-N-(4-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1008270
3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-piperidin-1-ylphenyl)-1,2-oxazole-4-carboxamide
CID 7922491
diethyl 5-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43009709
3-(2,6-dichlorophenyl)-5-methyl-N-(4-methylsulfanylphenyl)-1,2-oxazole-4-carboxamide
CID 39644444
N-(4-acetylphenyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1118276
3-(2,6-dichlorophenyl)-5-methyl-N-[4-(phenylcarbamoylamino)phenyl]-1,2-oxazole-4-carboxamide
CID 31825313
3-tert-butyl-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 110424770
3-(2-chloro-6-fluorophenyl)-N-(4,6-dimethylpyrimidin-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 5223953

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 2811851) is 3-(2-chloro-6-fluorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide is CCN(CC)c1ccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is IPRDVEKBYOUGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2/c1-4-26(5-2)15-11-9-14(10-12-15)24-21(27)18-13(3)28-25-20(18)19-16(22)7-6-8-17(19)23/h6-12H,4-5H2,1-3H3,(H,24,27).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chloro-6-fluorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 401.87 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2811851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).