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

C22H22N4O2S — CID 17432152

IUPAC3-(3-oxo-1,4-benzothiazin-4-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
SMILESO=C(CCN1C(=O)CSc2ccccc21)NCc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C22H22N4O2S/c27-21(10-13-26-19-4-1-2-5-20(19)29-16-22(26)28)23-14-17-6-8-18(9-7-17)15-25-12-3-11-24-25/h1-9,11-12H,10,13-16H2,(H,23,27)
InChIKeyYBCFGRIHRCARAC-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.08
Rot. Bonds7

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

3-(3-oxo-1,4-benzothiazin-4-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 17432152) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-(3-oxo-1,4-benzothiazin-4-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(3-oxo-1,4-benzothiazin-4-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID17432152
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name3-(3-oxo-1,4-benzothiazin-4-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
SMILESO=C(CCN1C(=O)CSc2ccccc21)NCc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C22H22N4O2S/c27-21(10-13-26-19-4-1-2-5-20(19)29-16-22(26)28)23-14-17-6-8-18(9-7-17)15-25-12-3-11-24-25/h1-9,11-12H,10,13-16H2,(H,23,27)
InChIKeyYBCFGRIHRCARAC-UHFFFAOYSA-N
XLogP3.08
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1,4-benzothiazin-4-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-(3-oxo-1,4-benzothiazin-4-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide (CID 17432152) is 3-(3-oxo-1,4-benzothiazin-4-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(3-oxo-1,4-benzothiazin-4-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-(3-oxo-1,4-benzothiazin-4-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide is O=C(CCN1C(=O)CSc2ccccc21)NCc1ccc(Cn2cccn2)cc1.
What is the InChIKey of 3-(3-oxo-1,4-benzothiazin-4-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is YBCFGRIHRCARAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c27-21(10-13-26-19-4-1-2-5-20(19)29-16-22(26)28)23-14-17-6-8-18(9-7-17)15-25-12-3-11-24-25/h1-9,11-12H,10,13-16H2,(H,23,27).
What are the key properties of 3-(3-oxo-1,4-benzothiazin-4-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide?
3-(3-oxo-1,4-benzothiazin-4-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 406.51 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,4-benzothiazin-4-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 17432152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).