N-(4-ethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide

C23H25N3O4S — CID 50777337

IUPACN-(4-ethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)CSc3ccc(C(=O)N4CCCC4)cc32)cc1
InChIInChI=1S/C23H25N3O4S/c1-2-30-18-8-6-17(7-9-18)24-21(27)14-26-19-13-16(23(29)25-11-3-4-12-25)5-10-20(19)31-15-22(26)28/h5-10,13H,2-4,11-12,14-15H2,1H3,(H,24,27)
InChIKeyZRATWIOERXCLHT-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.40
Rot. Bonds6

About N-(4-ethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide

N-(4-ethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide (PubChem CID 50777337) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
PubChem CID50777337
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC NameN-(4-ethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)CSc3ccc(C(=O)N4CCCC4)cc32)cc1
InChIInChI=1S/C23H25N3O4S/c1-2-30-18-8-6-17(7-9-18)24-21(27)14-26-19-13-16(23(29)25-11-3-4-12-25)5-10-20(19)31-15-22(26)28/h5-10,13H,2-4,11-12,14-15H2,1H3,(H,24,27)
InChIKeyZRATWIOERXCLHT-UHFFFAOYSA-N
XLogP3.40
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777142
N-(3,5-dimethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777240
N-(3,5-dimethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777225
N-(3-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777390
N-(3-chloro-4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777393
N-(2,5-dimethylphenyl)-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777229
2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)acetamide
CID 3155220
N-(2,3-dimethylphenyl)-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777360
N-(3-methoxypropyl)-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777246
N-benzyl-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777140
N-(4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide
CID 46344147
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777363

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide (CID 50777337) is N-(4-ethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide is CCOc1ccc(NC(=O)CN2C(=O)CSc3ccc(C(=O)N4CCCC4)cc32)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The InChIKey is ZRATWIOERXCLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-2-30-18-8-6-17(7-9-18)24-21(27)14-26-19-13-16(23(29)25-11-3-4-12-25)5-10-20(19)31-15-22(26)28/h5-10,13H,2-4,11-12,14-15H2,1H3,(H,24,27).
What are the key properties of N-(4-ethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
N-(4-ethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 439.54 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 50777337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).