2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide

C21H24N4O4S2 — CID 12004467

IUPAC2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCc1cccnc1
InChIInChI=1S/C21H24N4O4S2/c26-20(23-13-16-5-4-8-22-12-16)14-25-18-11-17(6-7-19(18)30-15-21(25)27)31(28,29)24-9-2-1-3-10-24/h4-8,11-12H,1-3,9-10,13-15H2,(H,23,26)
InChIKeyOJPBOXFXNKUNDS-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.01
Rot. Bonds6

About 2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide

2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 12004467) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID12004467
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC Name2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCc1cccnc1
InChIInChI=1S/C21H24N4O4S2/c26-20(23-13-16-5-4-8-22-12-16)14-25-18-11-17(6-7-19(18)30-15-21(25)27)31(28,29)24-9-2-1-3-10-24/h4-8,11-12H,1-3,9-10,13-15H2,(H,23,26)
InChIKeyOJPBOXFXNKUNDS-UHFFFAOYSA-N
XLogP2.01
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 12004467) is 2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide is O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCc1cccnc1.
What is the InChIKey of 2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is OJPBOXFXNKUNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c26-20(23-13-16-5-4-8-22-12-16)14-25-18-11-17(6-7-19(18)30-15-21(25)27)31(28,29)24-9-2-1-3-10-24/h4-8,11-12H,1-3,9-10,13-15H2,(H,23,26).
What are the key properties of 2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide?
2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 460.58 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 12004467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).