4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanamide

C21H24N2O4S — CID 56559593

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanamide
SMILESCOc1cc(C)c(NC(=O)CCC(=O)N2CCSc3ccccc32)cc1OC
InChIInChI=1S/C21H24N2O4S/c1-14-12-17(26-2)18(27-3)13-15(14)22-20(24)8-9-21(25)23-10-11-28-19-7-5-4-6-16(19)23/h4-7,12-13H,8-11H2,1-3H3,(H,22,24)
InChIKeyUTOAGCLCYDMZTA-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.87
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanamide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanamide (PubChem CID 56559593) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanamide
PubChem CID56559593
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanamide
SMILESCOc1cc(C)c(NC(=O)CCC(=O)N2CCSc3ccccc32)cc1OC
InChIInChI=1S/C21H24N2O4S/c1-14-12-17(26-2)18(27-3)13-15(14)22-20(24)8-9-21(25)23-10-11-28-19-7-5-4-6-16(19)23/h4-7,12-13H,8-11H2,1-3H3,(H,22,24)
InChIKeyUTOAGCLCYDMZTA-UHFFFAOYSA-N
XLogP3.87
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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)-N-[2-(2-ethylanilino)-2-oxoethyl]-4-oxobutanamide
CID 56564293
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(2,4-dimethylanilino)acetyl]-4-oxobutanehydrazide
CID 56564819
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 56560986
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(1-methylpyrazol-3-yl)-4-oxobutanamide
CID 75369991
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide
CID 56560525
methyl N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]carbamate
CID 56565255
3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 61260770
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(2-ethylphenoxy)acetyl]-4-oxobutanehydrazide
CID 56564420
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(5-methylpyrazol-1-yl)phenyl]-4-oxobutanamide
CID 56562791
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-4-oxobutanamide
CID 56562181
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(5-phenyl-2-pyridinyl)butanamide
CID 56566996

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanamide (CID 56559593) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanamide is COc1cc(C)c(NC(=O)CCC(=O)N2CCSc3ccccc32)cc1OC.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanamide?
The InChIKey is UTOAGCLCYDMZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-14-12-17(26-2)18(27-3)13-15(14)22-20(24)8-9-21(25)23-10-11-28-19-7-5-4-6-16(19)23/h4-7,12-13H,8-11H2,1-3H3,(H,22,24).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanamide has a molecular weight of 400.50 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 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)-N-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 56559593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).