4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide

C22H23N3O4S — CID 56565434

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide
SMILESCC(NC(=O)CCC(=O)N1CCSc2ccccc21)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H23N3O4S/c1-14(15-6-7-18-16(12-15)24-21(27)13-29-18)23-20(26)8-9-22(28)25-10-11-30-19-5-3-2-4-17(19)25/h2-7,12,14H,8-11,13H2,1H3,(H,23,26)(H,24,27)
InChIKeyXYTQMRYSZNTIRS-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.11
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide (PubChem CID 56565434) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide
PubChem CID56565434
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide
SMILESCC(NC(=O)CCC(=O)N1CCSc2ccccc21)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H23N3O4S/c1-14(15-6-7-18-16(12-15)24-21(27)13-29-18)23-20(26)8-9-22(28)25-10-11-30-19-5-3-2-4-17(19)25/h2-7,12,14H,8-11,13H2,1H3,(H,23,26)(H,24,27)
InChIKeyXYTQMRYSZNTIRS-UHFFFAOYSA-N
XLogP3.11
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide
CID 98767941
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butanamide
CID 56566731
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-sulfamoylphenyl)ethyl]butanamide
CID 56562277
2-(1,3-dioxoisoindol-2-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43063607
2-(2-methylphenyl)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 38958990
4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid
CID 125150963
N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-thiophen-2-ylacetamide
CID 38960523
3-(methanesulfonamido)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 71896961
3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
CID 119728794
2-(4-methylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43071969
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
CID 166407009
2-(2-methoxyethoxy)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 94022978

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide (CID 56565434) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide is CC(NC(=O)CCC(=O)N1CCSc2ccccc21)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide?
The InChIKey is XYTQMRYSZNTIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-14(15-6-7-18-16(12-15)24-21(27)13-29-18)23-20(26)8-9-22(28)25-10-11-30-19-5-3-2-4-17(19)25/h2-7,12,14H,8-11,13H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide has a molecular weight of 425.51 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide is sourced from PubChem (CID 56565434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).