N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

C23H28N3O3S+ — CID 9144654

IUPACN-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C23H27N3O3S/c1-16-6-8-17(9-7-16)19(15-26-10-12-29-13-11-26)24-22(27)14-21-23(28)25-18-4-2-3-5-20(18)30-21/h2-9,19,21H,10-15H2,1H3,(H,24,27)(H,25,28)/p+1/t19-,21-/m0/s1
InChIKeyGSXPKPFTUMPOOU-FPOVZHCZSA-O
MW426.56 g/mol
LogP1.57
Rot. Bonds6

About N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 9144654) has the molecular formula C23H28N3O3S+ and a molecular weight of 426.56 g/mol. Its IUPAC name is N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID9144654
Molecular FormulaC23H28N3O3S+
Molecular Weight426.56 g/mol
Exact Mass426.18
IUPAC NameN-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C23H27N3O3S/c1-16-6-8-17(9-7-16)19(15-26-10-12-29-13-11-26)24-22(27)14-21-23(28)25-18-4-2-3-5-20(18)30-21/h2-9,19,21H,10-15H2,1H3,(H,24,27)(H,25,28)/p+1/t19-,21-/m0/s1
InChIKeyGSXPKPFTUMPOOU-FPOVZHCZSA-O
XLogP1.57
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
CID 26006978
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
CID 26006980
2-(2-fluorophenoxy)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide
CID 9144554
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55510985
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9218867
2-(4-chlorophenyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide
CID 9144440
N-[2-[[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 9144588
N-[2-(4-methylphenyl)sulfanylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 40791284
2-[2-(4-methylphenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 5023549
N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317
(2R)-3-methyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]butanoic acid
CID 125148931
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (CID 9144654) is N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1.
What is the InChIKey of N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is GSXPKPFTUMPOOU-FPOVZHCZSA-O. The full InChI is InChI=1S/C23H27N3O3S/c1-16-6-8-17(9-7-16)19(15-26-10-12-29-13-11-26)24-22(27)14-21-23(28)25-18-4-2-3-5-20(18)30-21/h2-9,19,21H,10-15H2,1H3,(H,24,27)(H,25,28)/p+1/t19-,21-/m0/s1.
What are the key properties of N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 426.56 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 9144654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).