2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide

C23H23N3O5S — CID 55621153

IUPAC2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
SMILESCOc1ccc(-c2nc(CC(=O)NC(C)c3ccc4c(c3)NC(=O)CO4)cs2)cc1OC
InChIInChI=1S/C23H23N3O5S/c1-13(14-4-6-18-17(8-14)26-22(28)11-31-18)24-21(27)10-16-12-32-23(25-16)15-5-7-19(29-2)20(9-15)30-3/h4-9,12-13H,10-11H2,1-3H3,(H,24,27)(H,26,28)
InChIKeyZMMQRXBMCVZMMJ-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.58
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide

2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide (PubChem CID 55621153) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
PubChem CID55621153
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
SMILESCOc1ccc(-c2nc(CC(=O)NC(C)c3ccc4c(c3)NC(=O)CO4)cs2)cc1OC
InChIInChI=1S/C23H23N3O5S/c1-13(14-4-6-18-17(8-14)26-22(28)11-31-18)24-21(27)10-16-12-32-23(25-16)15-5-7-19(29-2)20(9-15)30-3/h4-9,12-13H,10-11H2,1-3H3,(H,24,27)(H,26,28)
InChIKeyZMMQRXBMCVZMMJ-UHFFFAOYSA-N
XLogP3.58
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 55360928
2-(4-methylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43071969
N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-thiophen-2-ylacetamide
CID 38960523
6-[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 4800755
2-(2-methoxyethoxy)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 94022978
2-(2-methylphenyl)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 38958990
6-[1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 51119370
2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-phenylacetic acid
CID 71949707
3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
CID 119728794
N-(1,3-benzodioxol-5-yl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 7944782
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 8850656
1-methyl-1-(4-methylpentan-2-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 71892905

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide (CID 55621153) is 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide is COc1ccc(-c2nc(CC(=O)NC(C)c3ccc4c(c3)NC(=O)CO4)cs2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide?
The InChIKey is ZMMQRXBMCVZMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-13(14-4-6-18-17(8-14)26-22(28)11-31-18)24-21(27)10-16-12-32-23(25-16)15-5-7-19(29-2)20(9-15)30-3/h4-9,12-13H,10-11H2,1-3H3,(H,24,27)(H,26,28).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide?
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide has a molecular weight of 453.52 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide is sourced from PubChem (CID 55621153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).