2-(4-chlorophenyl)-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide

C21H19ClN4O4 — CID 53127036

IUPAC2-(4-chlorophenyl)-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
SMILESCCN1C(=O)COc2ccc(-c3noc(CNC(=O)Cc4ccc(Cl)cc4)n3)cc21
InChIInChI=1S/C21H19ClN4O4/c1-2-26-16-10-14(5-8-17(16)29-12-20(26)28)21-24-19(30-25-21)11-23-18(27)9-13-3-6-15(22)7-4-13/h3-8,10H,2,9,11-12H2,1H3,(H,23,27)
InChIKeyIXCYOEJEUQJPCH-UHFFFAOYSA-N
MW426.86 g/mol
LogP2.99
Rot. Bonds6

About 2-(4-chlorophenyl)-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide

2-(4-chlorophenyl)-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide (PubChem CID 53127036) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
PubChem CID53127036
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC Name2-(4-chlorophenyl)-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
SMILESCCN1C(=O)COc2ccc(-c3noc(CNC(=O)Cc4ccc(Cl)cc4)n3)cc21
InChIInChI=1S/C21H19ClN4O4/c1-2-26-16-10-14(5-8-17(16)29-12-20(26)28)21-24-19(30-25-21)11-23-18(27)9-13-3-6-15(22)7-4-13/h3-8,10H,2,9,11-12H2,1H3,(H,23,27)
InChIKeyIXCYOEJEUQJPCH-UHFFFAOYSA-N
XLogP2.99
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 53011774
4-chloro-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 53127032
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)acetamide
CID 2997200
6-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
CID 53127156
2-(4-chlorophenyl)-N-[[3-(1-ethyl-2,3-dioxo-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 53065405
3-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53138986
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 83289940
2-(4-chlorophenyl)-N-[[3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 22586334
6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101092
6-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1,4-benzoxazin-3-one
CID 53127053
4-chloro-N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 20995425
2-(4-chlorophenyl)-N-[[3-(2-oxo-1-propyl-3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 53065798

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide (CID 53127036) is 2-(4-chlorophenyl)-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide is CCN1C(=O)COc2ccc(-c3noc(CNC(=O)Cc4ccc(Cl)cc4)n3)cc21.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide?
The InChIKey is IXCYOEJEUQJPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c1-2-26-16-10-14(5-8-17(16)29-12-20(26)28)21-24-19(30-25-21)11-23-18(27)9-13-3-6-15(22)7-4-13/h3-8,10H,2,9,11-12H2,1H3,(H,23,27).
What are the key properties of 2-(4-chlorophenyl)-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide?
2-(4-chlorophenyl)-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide has a molecular weight of 426.86 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide is sourced from PubChem (CID 53127036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).