4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide

C23H24N4O2S — CID 56560329

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C23H24N4O2S/c28-22(10-11-23(29)27-14-15-30-21-9-4-3-8-20(21)27)24-16-18-6-1-2-7-19(18)17-26-13-5-12-25-26/h1-9,12-13H,10-11,14-17H2,(H,24,28)
InChIKeyZKLSJEXIKUZNDM-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.47
Rot. Bonds7

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 56560329) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID56560329
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C23H24N4O2S/c28-22(10-11-23(29)27-14-15-30-21-9-4-3-8-20(21)27)24-16-18-6-1-2-7-19(18)17-26-13-5-12-25-26/h1-9,12-13H,10-11,14-17H2,(H,24,28)
InChIKeyZKLSJEXIKUZNDM-UHFFFAOYSA-N
XLogP3.47
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.47
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-[(2-pyrazol-1-ylphenyl)methyl]butanamide
CID 56563083
N-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899609
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)-N-[2-(2-ethylanilino)-2-oxoethyl]-4-oxobutanamide
CID 56564293
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)-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-[[4-(phenoxymethyl)phenyl]methyl]butanamide
CID 56563342
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]butanamide
CID 56564886
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone
CID 39724234
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[(3R)-oxolan-3-yl]methyl]butanamide
CID 95150140
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(2-ethylphenoxy)acetyl]-4-oxobutanehydrazide
CID 56564420
N-(2-amino-2-oxoethyl)-4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]benzamide
CID 56562773

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide (CID 56560329) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide is O=C(CCC(=O)N1CCSc2ccccc21)NCc1ccccc1Cn1cccn1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is ZKLSJEXIKUZNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c28-22(10-11-23(29)27-14-15-30-21-9-4-3-8-20(21)27)24-16-18-6-1-2-7-19(18)17-26-13-5-12-25-26/h1-9,12-13H,10-11,14-17H2,(H,24,28).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 420.54 g/mol, XLogP of 3.47, 7 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)-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 56560329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).