1-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-cyclopropylethanone

C18H24N4O4S — CID 123292109

About 1-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-cyclopropylethanone

1-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-cyclopropylethanone (PubChem CID 123292109) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-cyclopropylethanone.

Molecular Properties

• Compound Name: 1-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-cyclopropylethanone
• PubChem CID: 123292109
• Molecular Formula: C18H24N4O4S
• Molecular Weight: 392.48 g/mol
• Exact Mass: 392.15
• IUPAC Name: 1-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-cyclopropylethanone
• SMILES: NC1=NS(=O)(=O)Nc2cccc(OCC3CCCN(C(=O)CC4CC4)C3)c21
• InChI: InChI=1S/C18H24N4O4S/c19-18-17-14(20-27(24,25)21-18)4-1-5-15(17)26-11-13-3-2-8-22(10-13)16(23)9-12-6-7-12/h1,4-5,12-13,20H,2-3,6-11H2,(H2,19,21)
• InChIKey: QXHIJGCQANWSHM-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 114.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.48
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-cyclopropylethanone (CID 123292109) is 1-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-cyclopropylethanone.

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

The canonical SMILES for 1-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-cyclopropylethanone is NC1=NS(=O)(=O)Nc2cccc(OCC3CCCN(C(=O)CC4CC4)C3)c21.

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

The InChIKey is QXHIJGCQANWSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c19-18-17-14(20-27(24,25)21-18)4-1-5-15(17)26-11-13-3-2-8-22(10-13)16(23)9-12-6-7-12/h1,4-5,12-13,20H,2-3,6-11H2,(H2,19,21).

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

1-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-cyclopropylethanone has a molecular weight of 392.48 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-cyclopropylethanone is sourced from PubChem (CID 123292109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).