3-(2,6-dichlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide

C21H19Cl2N3O3 — CID 2796800

IUPAC3-(2,6-dichlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H19Cl2N3O3/c1-13-18(20(25-29-13)19-16(22)3-2-4-17(19)23)21(27)24-14-5-7-15(8-6-14)26-9-11-28-12-10-26/h2-8H,9-12H2,1H3,(H,24,27)
InChIKeyLSWWGAYMMONUOC-UHFFFAOYSA-N
MW432.31 g/mol
LogP5.05
Rot. Bonds4

About 3-(2,6-dichlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide

3-(2,6-dichlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide (PubChem CID 2796800) has the molecular formula C21H19Cl2N3O3 and a molecular weight of 432.31 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide
PubChem CID2796800
Molecular FormulaC21H19Cl2N3O3
Molecular Weight432.31 g/mol
Exact Mass431.08
IUPAC Name3-(2,6-dichlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H19Cl2N3O3/c1-13-18(20(25-29-13)19-16(22)3-2-4-17(19)23)21(27)24-14-5-7-15(8-6-14)26-9-11-28-12-10-26/h2-8H,9-12H2,1H3,(H,24,27)
InChIKeyLSWWGAYMMONUOC-UHFFFAOYSA-N
XLogP5.05
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.31
LogP ≤ 55.05
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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Related Compounds

Nucleozin
CID 2863945
[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)-5-methyl-N-[4-(propan-2-yl)phenyl]-1,2-oxazole-4-carboxamide
CID 1241573
N-benzyl-3-(2,6-dichlorophenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 1368511
4-{[3-(2-Chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}-2,6-dimethylmorpholine
CID 627025
3-(2-Chlorophenyl)-5-methylisoxazol-4-yl 4-(2-methoxyphenyl)piperazinyl ketone
CID 660070
N-(2-carbamoylphenyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 987751
[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 1011145

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2,6-dichlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide (CID 2796800) is 3-(2,6-dichlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide?
The InChIKey is LSWWGAYMMONUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3/c1-13-18(20(25-29-13)19-16(22)3-2-4-17(19)23)21(27)24-14-5-7-15(8-6-14)26-9-11-28-12-10-26/h2-8H,9-12H2,1H3,(H,24,27).
What are the key properties of 3-(2,6-dichlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide?
3-(2,6-dichlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide has a molecular weight of 432.31 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2796800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).