2-[6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;hydrochloride

C19H22ClN3O4S — CID 87887243

IUPAC2-[6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;hydrochloride
SMILESCOc1ccc(CC2Sc3ccc(CN)cc3N(CC(=O)NO)C2=O)cc1.Cl
InChIInChI=1S/C19H21N3O4S.ClH/c1-26-14-5-2-12(3-6-14)9-17-19(24)22(11-18(23)21-25)15-8-13(10-20)4-7-16(15)27-17;/h2-8,17,25H,9-11,20H2,1H3,(H,21,23);1H
InChIKeyRNFXOYYAXPNKBD-UHFFFAOYSA-N
MW423.92 g/mol
LogP2.13
Rot. Bonds6

About 2-[6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;hydrochloride

2-[6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;hydrochloride (PubChem CID 87887243) has the molecular formula C19H22ClN3O4S and a molecular weight of 423.92 g/mol. Its IUPAC name is 2-[6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;hydrochloride.

Molecular Properties

Compound Name2-[6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;hydrochloride
PubChem CID87887243
Molecular FormulaC19H22ClN3O4S
Molecular Weight423.92 g/mol
Exact Mass423.10
IUPAC Name2-[6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;hydrochloride
SMILESCOc1ccc(CC2Sc3ccc(CN)cc3N(CC(=O)NO)C2=O)cc1.Cl
InChIInChI=1S/C19H21N3O4S.ClH/c1-26-14-5-2-12(3-6-14)9-17-19(24)22(11-18(23)21-25)15-8-13(10-20)4-7-16(15)27-17;/h2-8,17,25H,9-11,20H2,1H3,(H,21,23);1H
InChIKeyRNFXOYYAXPNKBD-UHFFFAOYSA-N
XLogP2.13
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 52.13
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'}

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Related Compounds

2-[7-amino-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide
CID 21303121
N-hydroxy-2-[2-[(4-methoxyphenyl)methyl]-7-methyl-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 21303119
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]-3-oxo-6-(2H-tetrazol-5-yl)-1,4-benzothiazin-4-yl]acetamide
CID 21303134
2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;ethane
CID 142023210
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
N-hydroxy-2-[7-methyl-2-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 21303124
(2S)-2-[3-(4-methoxyphenyl)propyl]-4-[2-(methylamino)-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 11774685
methyl 2-[7-(benzylamino)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 21303190
2-[6-ethoxycarbonyl-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazin-4-yl]acetic acid
CID 22736583
[2-[(4-methoxyphenyl)methyl]-3-oxo-6-(propan-2-ylcarbamoyl)-1,4-benzothiazin-4-yl] butanoate
CID 54542153
[2-[(4-methoxyphenyl)methyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-1,4-benzothiazin-4-yl] butanoate
CID 54505711

Frequently Asked Questions

What is the IUPAC name of 2-[6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;hydrochloride?
The IUPAC name of 2-[6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;hydrochloride (CID 87887243) is 2-[6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;hydrochloride.
What is the SMILES notation for 2-[6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;hydrochloride?
The canonical SMILES for 2-[6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;hydrochloride is COc1ccc(CC2Sc3ccc(CN)cc3N(CC(=O)NO)C2=O)cc1.Cl.
What is the InChIKey of 2-[6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;hydrochloride?
The InChIKey is RNFXOYYAXPNKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S.ClH/c1-26-14-5-2-12(3-6-14)9-17-19(24)22(11-18(23)21-25)15-8-13(10-20)4-7-16(15)27-17;/h2-8,17,25H,9-11,20H2,1H3,(H,21,23);1H.
What are the key properties of 2-[6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;hydrochloride?
2-[6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;hydrochloride has a molecular weight of 423.92 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;hydrochloride is sourced from PubChem (CID 87887243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).