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

C26H29N3O5S — CID 28695901

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCCOc1ccc(CCNC(=O)CN2C(=O)COc3ccc(-c4csc(C)n4)cc32)cc1OCC
InChIInChI=1S/C26H29N3O5S/c1-4-32-23-8-6-18(12-24(23)33-5-2)10-11-27-25(30)14-29-21-13-19(20-16-35-17(3)28-20)7-9-22(21)34-15-26(29)31/h6-9,12-13,16H,4-5,10-11,14-15H2,1-3H3,(H,27,30)
InChIKeyQSOSATWAEDKSDZ-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.00
Rot. Bonds10

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

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 28695901) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
PubChem CID28695901
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCCOc1ccc(CCNC(=O)CN2C(=O)COc3ccc(-c4csc(C)n4)cc32)cc1OCC
InChIInChI=1S/C26H29N3O5S/c1-4-32-23-8-6-18(12-24(23)33-5-2)10-11-27-25(30)14-29-21-13-19(20-16-35-17(3)28-20)7-9-22(21)34-15-26(29)31/h6-9,12-13,16H,4-5,10-11,14-15H2,1-3H3,(H,27,30)
InChIKeyQSOSATWAEDKSDZ-UHFFFAOYSA-N
XLogP4.00
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23410820
N-(4-ethoxyphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695772
2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695856
N-(3-methylphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695748
3-(4-ethoxy-3-methoxyphenyl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
CID 108725435
4-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoic acid
CID 28695753
2-propoxyethyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 28695956
cyclopentyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 28695963
dimethyl 3-methyl-5-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 28695873
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28696040
2,2-dimethyl-3-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 28898249
4-[(3,4-dichlorophenyl)methyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 28695980

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 28695901) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide is CCOc1ccc(CCNC(=O)CN2C(=O)COc3ccc(-c4csc(C)n4)cc32)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is QSOSATWAEDKSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-4-32-23-8-6-18(12-24(23)33-5-2)10-11-27-25(30)14-29-21-13-19(20-16-35-17(3)28-20)7-9-22(21)34-15-26(29)31/h6-9,12-13,16H,4-5,10-11,14-15H2,1-3H3,(H,27,30).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 495.60 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 28695901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).