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N-(4-ethoxyphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide

C22H21N3O4S — CID 28695772

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(4-ethoxyphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)COc3ccc(-c4csc(C)n4)cc32)cc1
InChIInChI=1S/C22H21N3O4S/c1-3-28-17-7-5-16(6-8-17)24-21(26)11-25-19-10-15(18-13-30-14(2)23-18)4-9-20(19)29-12-22(25)27/h4-10,13H,3,11-12H2,1-2H3,(H,24,26)
InChIKeyLMESSXUIEKJXGT-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.88
Rot. Bonds6

About N-(4-ethoxyphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide

N-(4-ethoxyphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 28695772) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
PubChem CID28695772
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC NameN-(4-ethoxyphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)COc3ccc(-c4csc(C)n4)cc32)cc1
InChIInChI=1S/C22H21N3O4S/c1-3-28-17-7-5-16(6-8-17)24-21(26)11-25-19-10-15(18-13-30-14(2)23-18)4-9-20(19)29-12-22(25)27/h4-10,13H,3,11-12H2,1-2H3,(H,24,26)
InChIKeyLMESSXUIEKJXGT-UHFFFAOYSA-N
XLogP3.88
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 28695772) is N-(4-ethoxyphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide is CCOc1ccc(NC(=O)CN2C(=O)COc3ccc(-c4csc(C)n4)cc32)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is LMESSXUIEKJXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-3-28-17-7-5-16(6-8-17)24-21(26)11-25-19-10-15(18-13-30-14(2)23-18)4-9-20(19)29-12-22(25)27/h4-10,13H,3,11-12H2,1-2H3,(H,24,26).
What are the key properties of N-(4-ethoxyphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide?
N-(4-ethoxyphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 423.49 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 28695772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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