6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-ethylpyridine-3-carboxamide

C21H26N6O4S — CID 146366295

About 6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-ethylpyridine-3-carboxamide

6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-ethylpyridine-3-carboxamide (PubChem CID 146366295) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-ethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-ethylpyridine-3-carboxamide
• PubChem CID: 146366295
• Molecular Formula: C21H26N6O4S
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.17
• IUPAC Name: 6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-ethylpyridine-3-carboxamide
• SMILES: CCNC(=O)c1ccc(N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)N4)C2)nc1
• InChI: InChI=1S/C21H26N6O4S/c1-2-23-21(28)15-8-9-18(24-11-15)27-10-4-5-14(12-27)13-31-17-7-3-6-16-19(17)20(22)26-32(29,30)25-16/h3,6-9,11,14,25H,2,4-5,10,12-13H2,1H3,(H2,22,26)(H,23,28)/t14-/m0/s1
• InChIKey: DIEPUCBNFCVDSN-AWEZNQCLSA-N
• XLogP: 1.50
• TPSA: 139.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-ethylpyridine-3-carboxamide?

The IUPAC name of 6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-ethylpyridine-3-carboxamide (CID 146366295) is 6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-ethylpyridine-3-carboxamide.

What is the SMILES notation for 6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-ethylpyridine-3-carboxamide?

The canonical SMILES for 6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-ethylpyridine-3-carboxamide is CCNC(=O)c1ccc(N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)N4)C2)nc1.

What is the InChIKey of 6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-ethylpyridine-3-carboxamide?

The InChIKey is DIEPUCBNFCVDSN-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26N6O4S/c1-2-23-21(28)15-8-9-18(24-11-15)27-10-4-5-14(12-27)13-31-17-7-3-6-16-19(17)20(22)26-32(29,30)25-16/h3,6-9,11,14,25H,2,4-5,10,12-13H2,1H3,(H2,22,26)(H,23,28)/t14-/m0/s1.

What are the key properties of 6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-ethylpyridine-3-carboxamide?

6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-ethylpyridine-3-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-ethylpyridine-3-carboxamide is sourced from PubChem (CID 146366295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).