4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butanamide

C23H28N2O5S — CID 56566731

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butanamide
SMILESCOc1cc(C(C)NC(=O)CCC(=O)N2CCSc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C23H28N2O5S/c1-15(16-13-18(28-2)23(30-4)19(14-16)29-3)24-21(26)9-10-22(27)25-11-12-31-20-8-6-5-7-17(20)25/h5-8,13-15H,9-12H2,1-4H3,(H,24,26)
InChIKeyKJYIPEHBRBGRAD-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.81
Rot. Bonds8

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butanamide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butanamide (PubChem CID 56566731) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butanamide
PubChem CID56566731
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butanamide
SMILESCOc1cc(C(C)NC(=O)CCC(=O)N2CCSc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C23H28N2O5S/c1-15(16-13-18(28-2)23(30-4)19(14-16)29-3)24-21(26)9-10-22(27)25-11-12-31-20-8-6-5-7-17(20)25/h5-8,13-15H,9-12H2,1-4H3,(H,24,26)
InChIKeyKJYIPEHBRBGRAD-UHFFFAOYSA-N
XLogP3.81
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-sulfamoylphenyl)ethyl]butanamide
CID 56562277
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanamide
CID 56559593
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
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-(2,2-diphenylethyl)-4-oxobutanamide
CID 56563338
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 56560249
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(1-phenylethoxy)propyl]butanamide
CID 56559616
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-(1-methylpyrazol-3-yl)-4-oxobutanamide
CID 75369991

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butanamide (CID 56566731) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butanamide is COc1cc(C(C)NC(=O)CCC(=O)N2CCSc3ccccc32)cc(OC)c1OC.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butanamide?
The InChIKey is KJYIPEHBRBGRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-15(16-13-18(28-2)23(30-4)19(14-16)29-3)24-21(26)9-10-22(27)25-11-12-31-20-8-6-5-7-17(20)25/h5-8,13-15H,9-12H2,1-4H3,(H,24,26).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butanamide has a molecular weight of 444.55 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3,4,5-trimethoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 56566731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).