N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide

C22H26N2O4S — CID 3585140

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCCOc1ccc(CCNC(=O)CN2C(=O)CSc3ccccc32)cc1OCC
InChIInChI=1S/C22H26N2O4S/c1-3-27-18-10-9-16(13-19(18)28-4-2)11-12-23-21(25)14-24-17-7-5-6-8-20(17)29-15-22(24)26/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,23,25)
InChIKeyXSEMZPXKRFLSRG-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.28
Rot. Bonds9

About N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide

N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (PubChem CID 3585140) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
PubChem CID3585140
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCCOc1ccc(CCNC(=O)CN2C(=O)CSc3ccccc32)cc1OCC
InChIInChI=1S/C22H26N2O4S/c1-3-27-18-10-9-16(13-19(18)28-4-2)11-12-23-21(25)14-24-17-7-5-6-8-20(17)29-15-22(24)26/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,23,25)
InChIKeyXSEMZPXKRFLSRG-UHFFFAOYSA-N
XLogP3.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 46372416
N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3262031
methyl 4-[2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]ethyl]benzoate
CID 36774416
ethyl 2-[3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 5199582
N-[2-(4-chlorophenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3660987
2-(3-oxo-1,4-benzothiazin-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 34980093
2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-N-propylacetamide
CID 18162798
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39061119
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23410820
N-[3-(methylamino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide;hydrochloride
CID 119430219
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(4-phenoxybutyl)acetamide
CID 18120233
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 43953679

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (CID 3585140) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide is CCOc1ccc(CCNC(=O)CN2C(=O)CSc3ccccc32)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is XSEMZPXKRFLSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-3-27-18-10-9-16(13-19(18)28-4-2)11-12-23-21(25)14-24-17-7-5-6-8-20(17)29-15-22(24)26/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,23,25).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 414.53 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 3585140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).