1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-morpholin-4-ylbutane-1,4-dione

C17H22N2O3S — CID 20899611

IUPAC1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-morpholin-4-ylbutane-1,4-dione
SMILESCC1CN(C(=O)CCC(=O)N2CCOCC2)c2ccccc2S1
InChIInChI=1S/C17H22N2O3S/c1-13-12-19(14-4-2-3-5-15(14)23-13)17(21)7-6-16(20)18-8-10-22-11-9-18/h2-5,13H,6-12H2,1H3
InChIKeyVBNNENPOGDCPKY-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.15
Rot. Bonds3

About 1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-morpholin-4-ylbutane-1,4-dione

1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-morpholin-4-ylbutane-1,4-dione (PubChem CID 20899611) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-morpholin-4-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-morpholin-4-ylbutane-1,4-dione
PubChem CID20899611
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-morpholin-4-ylbutane-1,4-dione
SMILESCC1CN(C(=O)CCC(=O)N2CCOCC2)c2ccccc2S1
InChIInChI=1S/C17H22N2O3S/c1-13-12-19(14-4-2-3-5-15(14)23-13)17(21)7-6-16(20)18-8-10-22-11-9-18/h2-5,13H,6-12H2,1H3
InChIKeyVBNNENPOGDCPKY-UHFFFAOYSA-N
XLogP2.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-morpholin-4-ylbutane-1,4-dione 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

methyl 4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoate
CID 110738049
4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-propylbutanamide
CID 20899630
1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 97008361
N-[(4-methoxyphenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899624
N-[2-(4-chlorophenyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899617
2-(2-methoxyphenoxy)-1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 110738067
N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899639
2-(1-acetyl-2,3-dihydroindol-3-yl)-1-morpholin-4-ylethanone
CID 110681914
1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone
CID 71972315
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]ethanone
CID 47087264
1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
CID 97053553
4-(2,6-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
CID 84642602

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-morpholin-4-ylbutane-1,4-dione?
The IUPAC name of 1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-morpholin-4-ylbutane-1,4-dione (CID 20899611) is 1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-morpholin-4-ylbutane-1,4-dione.
What is the SMILES notation for 1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-morpholin-4-ylbutane-1,4-dione?
The canonical SMILES for 1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-morpholin-4-ylbutane-1,4-dione is CC1CN(C(=O)CCC(=O)N2CCOCC2)c2ccccc2S1.
What is the InChIKey of 1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-morpholin-4-ylbutane-1,4-dione?
The InChIKey is VBNNENPOGDCPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-13-12-19(14-4-2-3-5-15(14)23-13)17(21)7-6-16(20)18-8-10-22-11-9-18/h2-5,13H,6-12H2,1H3.
What are the key properties of 1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-morpholin-4-ylbutane-1,4-dione?
1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-morpholin-4-ylbutane-1,4-dione has a molecular weight of 334.44 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-morpholin-4-ylbutane-1,4-dione is sourced from PubChem (CID 20899611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).