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

C21H21N5O2S — CID 56561973

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

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]butanamide (PubChem CID 56561973) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]butanamide
• PubChem CID: 56561973
• Molecular Formula: C21H21N5O2S
• Molecular Weight: 407.50 g/mol
• Exact Mass: 407.14
• IUPAC Name: 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]butanamide
• SMILES: O=C(CCC(=O)N1CCSc2ccccc21)Nc1ccn(Cc2ccccn2)n1
• InChI: InChI=1S/C21H21N5O2S/c27-20(23-19-10-12-25(24-19)15-16-5-3-4-11-22-16)8-9-21(28)26-13-14-29-18-7-2-1-6-17(18)26/h1-7,10-12H,8-9,13-15H2,(H,23,24,27)
• InChIKey: DWPNSHUFHQGNBH-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.50
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]butanamide?

The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]butanamide (CID 56561973) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]butanamide.

What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]butanamide?

The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]butanamide is O=C(CCC(=O)N1CCSc2ccccc21)Nc1ccn(Cc2ccccn2)n1.

What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]butanamide?

The InChIKey is DWPNSHUFHQGNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c27-20(23-19-10-12-25(24-19)15-16-5-3-4-11-22-16)8-9-21(28)26-13-14-29-18-7-2-1-6-17(18)26/h1-7,10-12H,8-9,13-15H2,(H,23,24,27).

What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]butanamide?

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]butanamide has a molecular weight of 407.50 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]butanamide is sourced from PubChem (CID 56561973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).