1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[(2R,5S)-2,5-dimethylmorpholin-4-yl]butane-1,4-dione

C18H24N2O3S — CID 95345074

IUPAC1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[(2R,5S)-2,5-dimethylmorpholin-4-yl]butane-1,4-dione
SMILESC[C@@H]1CN(C(=O)CCC(=O)N2CCSc3ccccc32)[C@@H](C)CO1
InChIInChI=1S/C18H24N2O3S/c1-13-12-23-14(2)11-20(13)18(22)8-7-17(21)19-9-10-24-16-6-4-3-5-15(16)19/h3-6,13-14H,7-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyCTHYXCNDAXOPDY-UONOGXRCSA-N
MW348.47 g/mol
LogP2.54
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[(2R,5S)-2,5-dimethylmorpholin-4-yl]butane-1,4-dione

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[(2R,5S)-2,5-dimethylmorpholin-4-yl]butane-1,4-dione (PubChem CID 95345074) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[(2R,5S)-2,5-dimethylmorpholin-4-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[(2R,5S)-2,5-dimethylmorpholin-4-yl]butane-1,4-dione
PubChem CID95345074
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[(2R,5S)-2,5-dimethylmorpholin-4-yl]butane-1,4-dione
SMILESC[C@@H]1CN(C(=O)CCC(=O)N2CCSc3ccccc32)[C@@H](C)CO1
InChIInChI=1S/C18H24N2O3S/c1-13-12-23-14(2)11-20(13)18(22)8-7-17(21)19-9-10-24-16-6-4-3-5-15(16)19/h3-6,13-14H,7-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyCTHYXCNDAXOPDY-UONOGXRCSA-N
XLogP2.54
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
3-[3-[(2R,5S)-2,5-dimethylmorpholin-4-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 94051371
6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785
3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 61260770
2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid
CID 61328223
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-hydroxybenzoyl)piperazin-1-yl]butane-1,4-dione
CID 56566793
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 56560986
7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one
CID 61260595
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 104975373
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-piperidin-4-yloxypropan-1-one
CID 63902973
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 103898182
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]butane-1,4-dione
CID 56561906

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[(2R,5S)-2,5-dimethylmorpholin-4-yl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[(2R,5S)-2,5-dimethylmorpholin-4-yl]butane-1,4-dione (CID 95345074) is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[(2R,5S)-2,5-dimethylmorpholin-4-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[(2R,5S)-2,5-dimethylmorpholin-4-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[(2R,5S)-2,5-dimethylmorpholin-4-yl]butane-1,4-dione is C[C@@H]1CN(C(=O)CCC(=O)N2CCSc3ccccc32)[C@@H](C)CO1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[(2R,5S)-2,5-dimethylmorpholin-4-yl]butane-1,4-dione?
The InChIKey is CTHYXCNDAXOPDY-UONOGXRCSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-13-12-23-14(2)11-20(13)18(22)8-7-17(21)19-9-10-24-16-6-4-3-5-15(16)19/h3-6,13-14H,7-12H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[(2R,5S)-2,5-dimethylmorpholin-4-yl]butane-1,4-dione?
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[(2R,5S)-2,5-dimethylmorpholin-4-yl]butane-1,4-dione has a molecular weight of 348.47 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[(2R,5S)-2,5-dimethylmorpholin-4-yl]butane-1,4-dione is sourced from PubChem (CID 95345074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).