[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone

C21H24N4O4S — CID 157304779

About [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone (PubChem CID 157304779) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone
• PubChem CID: 157304779
• Molecular Formula: C21H24N4O4S
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.15
• IUPAC Name: [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone
• SMILES: Cc1ncccc1C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1
• InChI: InChI=1S/C21H24N4O4S/c1-14-17(7-3-9-23-14)21(26)25-10-4-5-15(11-25)12-29-18-8-2-6-16-13-30(27,28)24-20(22)19(16)18/h2-3,6-9,15H,4-5,10-13H2,1H3,(H2,22,24)/t15-/m0/s1
• InChIKey: SKCRTPUNRKSQFA-HNNXBMFYSA-N
• XLogP: 1.87
• TPSA: 114.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone (CID 157304779) is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone.

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

The canonical SMILES for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone is Cc1ncccc1C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1.

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

The InChIKey is SKCRTPUNRKSQFA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-14-17(7-3-9-23-14)21(26)25-10-4-5-15(11-25)12-29-18-8-2-6-16-13-30(27,28)24-20(22)19(16)18/h2-3,6-9,15H,4-5,10-13H2,1H3,(H2,22,24)/t15-/m0/s1.

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

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone has a molecular weight of 428.51 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 157304779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).