2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;ethane

C27H31N3O4S — CID 142023210

IUPAC2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;ethane
SMILESCC.COc1ccc(CC2Sc3cc(NCc4ccccc4)ccc3N(CC(=O)NO)C2=O)cc1
InChIInChI=1S/C25H25N3O4S.C2H6/c1-32-20-10-7-17(8-11-20)13-23-25(30)28(16-24(29)27-31)21-12-9-19(14-22(21)33-23)26-15-18-5-3-2-4-6-18;1-2/h2-12,14,23,26,31H,13,15-16H2,1H3,(H,27,29);1-2H3
InChIKeyACSCAFHZUKVXNG-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.89
Rot. Bonds8

About 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;ethane

2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;ethane (PubChem CID 142023210) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;ethane.

Molecular Properties

Compound Name2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;ethane
PubChem CID142023210
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;ethane
SMILESCC.COc1ccc(CC2Sc3cc(NCc4ccccc4)ccc3N(CC(=O)NO)C2=O)cc1
InChIInChI=1S/C25H25N3O4S.C2H6/c1-32-20-10-7-17(8-11-20)13-23-25(30)28(16-24(29)27-31)21-12-9-19(14-22(21)33-23)26-15-18-5-3-2-4-6-18;1-2/h2-12,14,23,26,31H,13,15-16H2,1H3,(H,27,29);1-2H3
InChIKeyACSCAFHZUKVXNG-UHFFFAOYSA-N
XLogP4.89
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;ethane with MolForge

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Related Compounds

methyl 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 21303190
N-hydroxy-2-[2-[(4-methoxyphenyl)methyl]-7-methyl-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 21303119
2-[7-amino-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide
CID 21303121
N-hydroxy-2-[2-[(4-hydroxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetamide;N-hydroxy-2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 160866942
N-hydroxy-2-[2-[(4-methoxyphenyl)methyl]-7-(methylcarbamoylamino)-3-oxo-1,4-benzothiazin-4-yl]acetamide;methyl 2-[7-amino-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetate;methyl 2-[2-[(4-methoxyphenyl)methyl]-7-(methylcarbamoylamino)-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 159684061
2-[6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;hydrochloride
CID 87887243
N-hydroxy-2-[7-methyl-2-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 21303124
N-hydroxy-2-[2-[(4-methoxyphenyl)methyl]-3-oxo-6-(2H-tetrazol-5-yl)-1,4-benzothiazin-4-yl]acetamide
CID 21303134
2-[4-(benzylamino)phenyl]-N-(4-methoxyphenyl)acetamide
CID 46045417
N-[4-[(4-methoxyphenyl)methylamino]phenyl]-2-phenoxyacetamide
CID 112982725
2-[(5S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 40938601
4-benzyl-7-methoxy-2-methyl-1,4-benzothiazin-3-one
CID 126471107

Frequently Asked Questions

What is the IUPAC name of 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;ethane?
The IUPAC name of 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;ethane (CID 142023210) is 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;ethane.
What is the SMILES notation for 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;ethane?
The canonical SMILES for 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;ethane is CC.COc1ccc(CC2Sc3cc(NCc4ccccc4)ccc3N(CC(=O)NO)C2=O)cc1.
What is the InChIKey of 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;ethane?
The InChIKey is ACSCAFHZUKVXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S.C2H6/c1-32-20-10-7-17(8-11-20)13-23-25(30)28(16-24(29)27-31)21-12-9-19(14-22(21)33-23)26-15-18-5-3-2-4-6-18;1-2/h2-12,14,23,26,31H,13,15-16H2,1H3,(H,27,29);1-2H3.
What are the key properties of 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;ethane?
2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;ethane has a molecular weight of 493.63 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;ethane is sourced from PubChem (CID 142023210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).