4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide

C20H22N2O3S — CID 98767941

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide
SMILESC[C@@H](NC(=O)CCC(=O)N1CCSc2ccccc21)c1cccc(O)c1
InChIInChI=1S/C20H22N2O3S/c1-14(15-5-4-6-16(23)13-15)21-19(24)9-10-20(25)22-11-12-26-18-8-3-2-7-17(18)22/h2-8,13-14,23H,9-12H2,1H3,(H,21,24)/t14-/m1/s1
InChIKeyLHOHZCUJPIHLCT-CQSZACIVSA-N
MW370.47 g/mol
LogP3.49
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide (PubChem CID 98767941) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide
PubChem CID98767941
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide
SMILESC[C@@H](NC(=O)CCC(=O)N1CCSc2ccccc21)c1cccc(O)c1
InChIInChI=1S/C20H22N2O3S/c1-14(15-5-4-6-16(23)13-15)21-19(24)9-10-20(25)22-11-12-26-18-8-3-2-7-17(18)22/h2-8,13-14,23H,9-12H2,1H3,(H,21,24)/t14-/m1/s1
InChIKeyLHOHZCUJPIHLCT-CQSZACIVSA-N
XLogP3.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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)-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-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide
CID 56565434
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
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-(1-methylpyrazol-3-yl)-4-oxobutanamide
CID 75369991
N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-4-methylsulfonylbenzohydrazide
CID 56567210
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'-[2-(2,4-dimethylanilino)acetyl]-4-oxobutanehydrazide
CID 56564819
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide (CID 98767941) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide is C[C@@H](NC(=O)CCC(=O)N1CCSc2ccccc21)c1cccc(O)c1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide?
The InChIKey is LHOHZCUJPIHLCT-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-14(15-5-4-6-16(23)13-15)21-19(24)9-10-20(25)22-11-12-26-18-8-3-2-7-17(18)22/h2-8,13-14,23H,9-12H2,1H3,(H,21,24)/t14-/m1/s1.
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide has a molecular weight of 370.47 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide is sourced from PubChem (CID 98767941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).