3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide

C23H20ClN3O3 — CID 60549809

IUPAC3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C23H20ClN3O3/c1-3-16-5-4-6-19(13-16)26-21(28)15-27(2)23(29)12-11-22-25-14-20(30-22)17-7-9-18(24)10-8-17/h1,4-10,13-14H,11-12,15H2,2H3,(H,26,28)
InChIKeyQIXBWSHDGCUWGR-UHFFFAOYSA-N
MW421.88 g/mol
LogP4.01
Rot. Bonds7

About 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide

3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide (PubChem CID 60549809) has the molecular formula C23H20ClN3O3 and a molecular weight of 421.88 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
PubChem CID60549809
Molecular FormulaC23H20ClN3O3
Molecular Weight421.88 g/mol
Exact Mass421.12
IUPAC Name3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C23H20ClN3O3/c1-3-16-5-4-6-19(13-16)26-21(28)15-27(2)23(29)12-11-22-25-14-20(30-22)17-7-9-18(24)10-8-17/h1,4-10,13-14H,11-12,15H2,2H3,(H,26,28)
InChIKeyQIXBWSHDGCUWGR-UHFFFAOYSA-N
XLogP4.01
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-anilino-2-oxoethyl)-N-methyl-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 55637742
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 31927716
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 17497153
3-(2-ethoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
CID 55811040
N-[3-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]cyclopropanecarboxamide
CID 38326510
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-(5-phenyl-1,3-oxazol-2-yl)butanamide
CID 55687069
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-(4-methylphenyl)propanamide
CID 16590390
4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 47049032
N-[2-(3-ethynylanilino)-2-oxoethyl]-N,1-dimethylpyrazole-4-carboxamide
CID 75481972
N-(3-acetamidophenyl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 17422468
N-(3-chloro-4-methoxyphenyl)-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16591918
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 18137364

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide?
The IUPAC name of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide (CID 60549809) is 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide is C#Cc1cccc(NC(=O)CN(C)C(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)c1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide?
The InChIKey is QIXBWSHDGCUWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3/c1-3-16-5-4-6-19(13-16)26-21(28)15-27(2)23(29)12-11-22-25-14-20(30-22)17-7-9-18(24)10-8-17/h1,4-10,13-14H,11-12,15H2,2H3,(H,26,28).
What are the key properties of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide?
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide has a molecular weight of 421.88 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide is sourced from PubChem (CID 60549809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).