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

C21H20ClN3O3 — CID 3911409

IUPAC3-(2-chlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H20ClN3O3/c1-14-19(20(24-28-14)17-4-2-3-5-18(17)22)21(26)23-15-6-8-16(9-7-15)25-10-12-27-13-11-25/h2-9H,10-13H2,1H3,(H,23,26)
InChIKeyHQQUMEMBVOTBKA-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.39
Rot. Bonds4

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

3-(2-chlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide (PubChem CID 3911409) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide
PubChem CID3911409
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name3-(2-chlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H20ClN3O3/c1-14-19(20(24-28-14)17-4-2-3-5-18(17)22)21(26)23-15-6-8-16(9-7-15)25-10-12-27-13-11-25/h2-9H,10-13H2,1H3,(H,23,26)
InChIKeyHQQUMEMBVOTBKA-UHFFFAOYSA-N
XLogP4.39
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.39
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-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
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-benzyl-3-(2,6-dichlorophenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 1368511
4-[3-(2-Chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazine-1-carbaldehyde
CID 3555310
N-(5-chloro-2-morpholin-4-ylphenyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 4800687
4-{[3-(2-Chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}-2,6-dimethylmorpholine
CID 627025

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide (CID 3911409) is 3-(2-chlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide?
The InChIKey is HQQUMEMBVOTBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-14-19(20(24-28-14)17-4-2-3-5-18(17)22)21(26)23-15-6-8-16(9-7-15)25-10-12-27-13-11-25/h2-9H,10-13H2,1H3,(H,23,26).
What are the key properties of 3-(2-chlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide has a molecular weight of 397.86 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-methyl-N-(4-morpholin-4-ylphenyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 3911409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).