N-[2-(4-ethoxyphenoxy)phenyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide

C25H24N2O4S — CID 16563201

IUPACN-[2-(4-ethoxyphenoxy)phenyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
SMILESCCOc1ccc(Oc2ccccc2NC(=O)CCN2C(=O)CSc3ccccc32)cc1
InChIInChI=1S/C25H24N2O4S/c1-2-30-18-11-13-19(14-12-18)31-22-9-5-3-7-20(22)26-24(28)15-16-27-21-8-4-6-10-23(21)32-17-25(27)29/h3-14H,2,15-17H2,1H3,(H,26,28)
InChIKeyWCIRZQVSQFQXOU-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.35
Rot. Bonds8

About N-[2-(4-ethoxyphenoxy)phenyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide

N-[2-(4-ethoxyphenoxy)phenyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide (PubChem CID 16563201) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[2-(4-ethoxyphenoxy)phenyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4-ethoxyphenoxy)phenyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
PubChem CID16563201
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC NameN-[2-(4-ethoxyphenoxy)phenyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
SMILESCCOc1ccc(Oc2ccccc2NC(=O)CCN2C(=O)CSc3ccccc32)cc1
InChIInChI=1S/C25H24N2O4S/c1-2-30-18-11-13-19(14-12-18)31-22-9-5-3-7-20(22)26-24(28)15-16-27-21-8-4-6-10-23(21)32-17-25(27)29/h3-14H,2,15-17H2,1H3,(H,26,28)
InChIKeyWCIRZQVSQFQXOU-UHFFFAOYSA-N
XLogP5.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethylphenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9192811
3-(3-oxo-1,4-benzothiazin-4-yl)-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 46644184
[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921625
N-(6-methoxy-3-pyridinyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9210880
N-[2-(4-methylphenoxy)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 26285561
3-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-(2-methoxyphenyl)propanamide
CID 4728896
ethyl 3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate
CID 34202240
N-(4-bromo-2-chlorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 16563148
N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 46551459
3-(3-oxo-1,4-benzothiazin-4-yl)-N-quinolin-3-ylpropanamide
CID 31031128
N-cyclooctyl-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 27667405
N-(3,4-difluorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9210299

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyphenoxy)phenyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The IUPAC name of N-[2-(4-ethoxyphenoxy)phenyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide (CID 16563201) is N-[2-(4-ethoxyphenoxy)phenyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide.
What is the SMILES notation for N-[2-(4-ethoxyphenoxy)phenyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The canonical SMILES for N-[2-(4-ethoxyphenoxy)phenyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide is CCOc1ccc(Oc2ccccc2NC(=O)CCN2C(=O)CSc3ccccc32)cc1.
What is the InChIKey of N-[2-(4-ethoxyphenoxy)phenyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The InChIKey is WCIRZQVSQFQXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-2-30-18-11-13-19(14-12-18)31-22-9-5-3-7-20(22)26-24(28)15-16-27-21-8-4-6-10-23(21)32-17-25(27)29/h3-14H,2,15-17H2,1H3,(H,26,28).
What are the key properties of N-[2-(4-ethoxyphenoxy)phenyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
N-[2-(4-ethoxyphenoxy)phenyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide has a molecular weight of 448.54 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxyphenoxy)phenyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide is sourced from PubChem (CID 16563201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).