[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-hydroxy-5-methylphenyl)methanone

C22H25N3O5S — CID 158680629

About [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-hydroxy-5-methylphenyl)methanone

[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-hydroxy-5-methylphenyl)methanone (PubChem CID 158680629) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-hydroxy-5-methylphenyl)methanone.

Molecular Properties

• Compound Name: [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-hydroxy-5-methylphenyl)methanone
• PubChem CID: 158680629
• Molecular Formula: C22H25N3O5S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.15
• IUPAC Name: [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-hydroxy-5-methylphenyl)methanone
• SMILES: Cc1cc(O)cc(C(=O)N2CCCC[C@@H]2COc2cccc3c2C(N)=NS(=O)(=O)C3)c1
• InChI: InChI=1S/C22H25N3O5S/c1-14-9-16(11-18(26)10-14)22(27)25-8-3-2-6-17(25)12-30-19-7-4-5-15-13-31(28,29)24-21(23)20(15)19/h4-5,7,9-11,17,26H,2-3,6,8,12-13H2,1H3,(H2,23,24)/t17-/m1/s1
• InChIKey: WTUVAZIOQZZGLB-QGZVFWFLSA-N
• XLogP: 2.32
• TPSA: 122.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-hydroxy-5-methylphenyl)methanone?

The IUPAC name of [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-hydroxy-5-methylphenyl)methanone (CID 158680629) is [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-hydroxy-5-methylphenyl)methanone.

What is the SMILES notation for [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-hydroxy-5-methylphenyl)methanone?

The canonical SMILES for [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-hydroxy-5-methylphenyl)methanone is Cc1cc(O)cc(C(=O)N2CCCC[C@@H]2COc2cccc3c2C(N)=NS(=O)(=O)C3)c1.

What is the InChIKey of [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-hydroxy-5-methylphenyl)methanone?

The InChIKey is WTUVAZIOQZZGLB-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-14-9-16(11-18(26)10-14)22(27)25-8-3-2-6-17(25)12-30-19-7-4-5-15-13-31(28,29)24-21(23)20(15)19/h4-5,7,9-11,17,26H,2-3,6,8,12-13H2,1H3,(H2,23,24)/t17-/m1/s1.

What are the key properties of [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-hydroxy-5-methylphenyl)methanone?

[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-hydroxy-5-methylphenyl)methanone has a molecular weight of 443.53 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-hydroxy-5-methylphenyl)methanone is sourced from PubChem (CID 158680629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).