4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(5-phenyl-2-pyridinyl)butanamide

C23H21N3O2S — CID 56566996

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(5-phenyl-2-pyridinyl)butanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)Nc1ccc(-c2ccccc2)cn1
InChIInChI=1S/C23H21N3O2S/c27-22(25-21-11-10-18(16-24-21)17-6-2-1-3-7-17)12-13-23(28)26-14-15-29-20-9-5-4-8-19(20)26/h1-11,16H,12-15H2,(H,24,25,27)
InChIKeyHAXFFXWURSQRGX-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.61
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(5-phenyl-2-pyridinyl)butanamide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(5-phenyl-2-pyridinyl)butanamide (PubChem CID 56566996) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(5-phenyl-2-pyridinyl)butanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(5-phenyl-2-pyridinyl)butanamide
PubChem CID56566996
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(5-phenyl-2-pyridinyl)butanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)Nc1ccc(-c2ccccc2)cn1
InChIInChI=1S/C23H21N3O2S/c27-22(25-21-11-10-18(16-24-21)17-6-2-1-3-7-17)12-13-23(28)26-14-15-29-20-9-5-4-8-19(20)26/h1-11,16H,12-15H2,(H,24,25,27)
InChIKeyHAXFFXWURSQRGX-UHFFFAOYSA-N
XLogP4.61
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(5-morpholin-4-yl-2-pyridinyl)-4-oxobutanamide
CID 56560407
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-(2,2-diphenylethyl)-4-oxobutanamide
CID 56563338
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]butanamide
CID 56561973
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)butanamide
CID 56565693
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide
CID 56560525
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide
CID 56562809
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide
CID 56563083
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
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)-N-[3-(1,3-dithiolan-2-yl)phenyl]-4-oxobutanamide
CID 56562181
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide
CID 56563342

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(5-phenyl-2-pyridinyl)butanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(5-phenyl-2-pyridinyl)butanamide (CID 56566996) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(5-phenyl-2-pyridinyl)butanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(5-phenyl-2-pyridinyl)butanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(5-phenyl-2-pyridinyl)butanamide is O=C(CCC(=O)N1CCSc2ccccc21)Nc1ccc(-c2ccccc2)cn1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(5-phenyl-2-pyridinyl)butanamide?
The InChIKey is HAXFFXWURSQRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c27-22(25-21-11-10-18(16-24-21)17-6-2-1-3-7-17)12-13-23(28)26-14-15-29-20-9-5-4-8-19(20)26/h1-11,16H,12-15H2,(H,24,25,27).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(5-phenyl-2-pyridinyl)butanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(5-phenyl-2-pyridinyl)butanamide has a molecular weight of 403.51 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 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)-4-oxo-N-(5-phenyl-2-pyridinyl)butanamide is sourced from PubChem (CID 56566996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).